Drug Classification

Here you can classify your uploaded compound according to ATC classes:
There are different ways to start the classification.
  • Search a compound by its name via PubChem
  • Create a structure by a SMILES string
  • Draw your structure
  • Load a molecule by clicking on

Pubchem-Name: e.g. Aspirin
Smiles: e.g. CC(=O)OC1=CC=CC=C1C(=O)O

The Anatomical Therapeutic Chemical (ATC) classification system, published by the WHO, is used for the classification of drugs.

Our drug classification method is based on 2,650 actual classified drugs (with assigned ATC codes) by the WHO.

The method considers 2D, fragment and 3D similarity to classify your input compound.


As an example molecule Ulipristal was chosen. It is a new classified drug and isn't included in the dataset. By clicking on insert example Ulipristal is loaded into ChemDoodle. To classify it, please click on Start ATC-prediction.