Molecule card · MolClass #34434
49642135
49642135: 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
- 49642135Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34434
- InChIKey
- GNGNIJOTWKGGJV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(C)c1)S(=O)(=O)N3CCc2ccccc23
- Standard InChI
- InChI=1S/C17H19NO2S/c1-12-10-13(2)17(14(3)11-12)21(19,20)18-9-8-15-6-4-5-7-16(15)18/h4-7,10-11H,8-9H2,1-3H3
- Stored Murcko scaffold
- S(c1ccccc1)N2c3ccccc3CC2
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.
- ZINC03505944#23444
- 47194079#34491
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.133
- 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 · 49642135