Molecule card · MolClass #32302
49666185
49666185: 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
- 49666185Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32302
- InChIKey
- GGQXNMMCXCGZOZ-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccsc2(NC(=O)OCc1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C13H12ClNO3S/c1-17-11-6-7-19-12(11)15-13(16)18-8-9-2-4-10(14)5-3-9/h2-7H,8H2,1H3,(H,15,16)
- Stored Murcko scaffold
- O([CH]Nc1sccc1)Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.759 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.448
- 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 · 49666185