LABSCO SUMMARY

Structured identifiers, not a paragraph about the drug.

The value is that SMILES, InChI Key, CAS and ATC come back as fields — a model can pass them to the next tool instead of re-deriving them, and the PubChem link means the answer is checkable. Scope is exactly that: identity and basic properties, with no pharmacology, interactions or clinical data.

What it is

A small MCP server that queries the PubChem API for the basic chemical facts about a drug. You give it a name; it returns the identifiers and properties in a structured object, with a link to the PubChem compound page so the answer can be checked.

What you get

Molecular formula and molecular weight
Structure identifiers a downstream tool can consume: SMILES and the InChI Key
Registry and classification codes: the CAS Number and the ATC Code
The IUPAC name and a synonym list, which is what resolves the same compound appearing under several trade names
A Details Link to the compound's PubChem page, so every answer is verifiable at the source

Requirements

No account and no key — PubChem's API is public. Python 3.10, then either pip install . from a clone or run the published package directly with uvx pubchem_mcp_server. The server configuration follows the same shape as Claude Desktop's, so it slots into an existing servers_config.json alongside other servers.

Setup effort

One command — uvx pubchem_mcp_server

See installation options

USE CASES

01

Turning a drug name into something machine-readable

Get SMILES and the InChI Key back as fields you can hand to a cheminformatics step, rather than prose describing the molecule.

02

Working out whether two names are the same compound

Compare the returned synonym lists and InChI Keys instead of trusting that two trade names differ.

03

Checking an answer before it goes anywhere

Follow the PubChem compound link that comes back with every lookup rather than taking the model's word for the formula.

BEFORE YOU INSTALL

What to know first

Requires

uvx on PATH
Python 3.10

Where it runs

The documented client runs the server on your machine.

INSTALLATION

Connect your client

Server setup

TERMINAL

uvx pubchem_mcp_server

MCP Clients

Claude Desktop

CLAUDE DESKTOP · JSON

{
  "mcpServers": {
    "pubchem": {
      "command": "uvx",
      "args": [
        "pubchem_mcp_server"
      ]
    }
  }
}

PubChem