Molecule card · MolClass #28460
22415591
22415591: 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
- 22415591Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28460
- InChIKey
- WJDPJPVBZDKEQV-OVCLIPMQSA-N
- Canonical SMILES
- Cc3ccsc3(C=NN=C2C(=O)Nc1ccccc12)
- Standard InChI
- InChI=1S/C14H11N3OS/c1-9-6-7-19-12(9)8-15-17-13-10-4-2-3-5-11(10)16-14(13)18/h2-8H,1H3,(H,16,17,18)/b15-8+
- Stored Murcko scaffold
- N(N=C1[CH]Nc2ccccc12)=Cc3sccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.846
- 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 · 22415591