Molecule card · MolClass #28285
14729895
14729895: 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
- 14729895Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28285
- InChIKey
- AJMQYOIFCCXFMW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n3nccc3(c2cc(Cl)sc2Cl)
- Standard InChI
- InChI=1S/C14H10Cl2N2OS/c1-19-10-4-2-9(3-5-10)18-12(6-7-17-18)11-8-13(15)20-14(11)16/h2-8H,1H3
- Stored Murcko scaffold
- n1ccc(-c2cscc2)n1-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.88
- 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 · 14729895