Molecule card · MolClass #32952
49665804
49665804: 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
- 49665804Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32952
- InChIKey
- VLFSTQVOPVPJMF-LICLKQGHSA-N
- Canonical SMILES
- CON=CC(c1ccc(nc1)Cl)S(=O)(=O)c2ccccc2
- Standard InChI
- InChI=1S/C14H13ClN2O3S/c1-20-17-10-13(11-7-8-14(15)16-9-11)21(18,19)12-5-3-2-4-6-12/h2-10,13H,1H3/b17-10+
- Stored Murcko scaffold
- n1cccc(c1)CSc2ccccc2
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.
- 49671486#32330
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.784 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.861
- 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 · 49665804