Molecule card · MolClass #33342
24793244
24793244: 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
- 24793244Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33342
- InChIKey
- YSLMYGPWHOBZIT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)SCc2cc(O)c3c(O)n(nc3(n2))c4ccccc4
- Standard InChI
- InChI=1S/C20H17N3O2S/c1-13-7-9-16(10-8-13)26-12-14-11-17(24)18-19(21-14)22-23(20(18)25)15-5-3-2-4-6-15/h2-11,24-25H,12H2,1H3
- Stored Murcko scaffold
- n1c2nn(cc2ccc1CSc3ccccc3)-c4ccccc4
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
- 4
- 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
- 96.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.061
- 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 · 24793244