Molecule card · MolClass #25564
856589
856589: 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
- 856589Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25564
- InChIKey
- AWGMTNPSUKZUHK-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Nc1ccc(O)cc1C3=C2SSC3=S)
- Standard InChI
- InChI=1S/C12H11NOS3/c1-12(2)10-9(11(15)17-16-10)7-5-6(14)3-4-8(7)13-12/h3-5,13-14H,1-2H3
- Stored Murcko scaffold
- S1SC2=C([CH]1)c3ccccc3NC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.061
- 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 · 856589