Molecule card · MolClass #31258
14731641
14731641: 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
- 14731641Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31258
- InChIKey
- BHBHUGKXXLEOBN-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Nc1ccc(cc1)S(=O)(=O)n3cnc2ccccc23
- Standard InChI
- InChI=1S/C15H13N3O4S/c1-22-15(19)17-11-6-8-12(9-7-11)23(20,21)18-10-16-13-4-2-3-5-14(13)18/h2-10H,1H3,(H,17,19)
- Stored Murcko scaffold
- n1cn(Sc2ccccc2)c3ccccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.093
- 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 · 14731641