Molecule card · MolClass #28278
24815223
24815223: 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
- 24815223Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28278
- InChIKey
- YDDOKSFSNRBJEY-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)Sc2nc3c4ccccc4(nc3(c(O)n2(C)))
- Standard InChI
- InChI=1S/C19H17N3OS/c1-12(13-8-4-3-5-9-13)24-19-21-16-14-10-6-7-11-15(14)20-17(16)18(23)22(19)2/h3-12,23H,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2c-3nc(SCc4ccccc4)[nH]cc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.747
- 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 · 24815223