Molecule card · MolClass #25911
22414668
22414668: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22414668Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25911
- InChIKey
- MCTFIGFJZGEFOZ-XNQCMEONSA-N
- Canonical SMILES
- COC=CC=Cc1nnn(n1)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C12H11ClN4O/c1-18-9-3-2-4-12-14-16-17(15-12)11-7-5-10(13)6-8-11/h2-9H,1H3/b4-2-,9-3-
- Stored Murcko scaffold
- n1nn(nc1)-c2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.695 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.297
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 22414668