Molecule card · MolClass #32121
22401574
22401574: 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
- 22401574Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32121
- InChIKey
- CAPHGJRHWJXXBC-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c3ccsc3(NC(=O)C1=CC(=O)c2ccccc2(O1))
- Standard InChI
- InChI=1S/C15H10N2O4S/c16-13(19)9-5-6-22-15(9)17-14(20)12-7-10(18)8-3-1-2-4-11(8)21-12/h1-7H,(H2,16,19)(H,17,20)
- Stored Murcko scaffold
- O1C(=C[CH]c2ccccc12)[CH]Nc3sccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.326
- 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 · 22401574