Molecule card · MolClass #35414
4252431
4252431: 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
- 4252431Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35414
- InChIKey
- JKJHAQYGPRAOGN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(CSc1nc(O)c2CCCc2(n1))
- Standard InChI
- InChI=1S/C15H16N2OS/c1-10-5-2-3-6-11(10)9-19-15-16-13-8-4-7-12(13)14(18)17-15/h2-3,5-6H,4,7-9H2,1H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cc2c(nc1SCc3ccccc3)CCC2
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
- 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
- 71.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.113
- 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 · 4252431