Molecule card · MolClass #31411
24824508
24824508: 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
- 24824508Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31411
- InChIKey
- CLMKLMVYNIEQEY-DTQAZKPQSA-N
- Canonical SMILES
- Cc1ccc(cc1)NN=C3CCS(=O)(=O)c2c3(ccs2)
- Standard InChI
- InChI=1S/C14H14N2O2S2/c1-10-2-4-11(5-3-10)15-16-13-7-9-20(17,18)14-12(13)6-8-19-14/h2-6,8,15H,7,9H2,1H3/b16-13+
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2c3ccsc3SCC2
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.
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
- 95.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.248
- 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 · 24824508