Molecule card · MolClass #31445
49666732
49666732: 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
- 49666732Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31445
- InChIKey
- FHFOOAWVOZGCQT-UHFFFAOYSA-N
- Canonical SMILES
- Cc2csc(C(=O)O)c2(NC(=O)c1c(cccc1Cl)Cl)
- Standard InChI
- InChI=1S/C13H9Cl2NO3S/c1-6-5-20-11(13(18)19)10(6)16-12(17)9-7(14)3-2-4-8(9)15/h2-5H,1H3,(H,16,17)(H,18,19)
- Stored Murcko scaffold
- s1ccc(c1)N[CH]c2ccccc2
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.
- ZINC00115820#23885
- 26728527#30431
- 24818794#47965
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.849
- 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 · 49666732