Molecule card · MolClass #29587
4255409
4255409: 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
- 4255409Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29587
- InChIKey
- JESYMPMSOOWJOQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(C)c(cc1S(=O)(=O)n3cnc2ccccc23)Cl
- Standard InChI
- InChI=1S/C16H15ClN2O3S/c1-3-22-15-8-11(2)12(17)9-16(15)23(20,21)19-10-18-13-6-4-5-7-14(13)19/h4-10H,3H2,1-2H3
- Stored Murcko scaffold
- n1cn(Sc2ccccc2)c3ccccc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.822 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.854
- 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 · 4255409