Molecule card · MolClass #29222
14735827
14735827: 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
- 14735827Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29222
- InChIKey
- HISKJIMTXSFCDZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1n3cnc2cc(ccc23)NCc4cccs4
- Standard InChI
- InChI=1S/C19H17N3OS/c1-23-19-7-3-2-6-18(19)22-13-21-16-11-14(8-9-17(16)22)20-12-15-5-4-10-24-15/h2-11,13,20H,12H2,1H3
- Stored Murcko scaffold
- n1cn(-c2ccccc2)c3ccc(cc13)NCc4sccc4
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.
- 14743253#47573
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 67.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.52
- 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 · 14735827