Molecule card · MolClass #33746
24779435
24779435: 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
- 24779435Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33746
- InChIKey
- BEFHXKGMZRDMLW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2ncnc1c3ccccc3(oc12))Nc4nccs4
- Standard InChI
- InChI=1S/C15H10N4O2S2/c20-11(19-15-16-5-6-22-15)7-23-14-13-12(17-8-18-14)9-3-1-2-4-10(9)21-13/h1-6,8H,7H2,(H,16,19,20)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc23)c1SC[CH]Nc4nccs4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.093
- 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 · 24779435