Molecule card · MolClass #31298
49666331
49666331: 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
- 49666331Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31298
- InChIKey
- RLMZAKGBCZMVDO-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(CO)cnc1S(=O)(=O)Cc2c(cccc2Cl)Cl
- Standard InChI
- InChI=1S/C12H12Cl2N2O3S/c1-16-8(6-17)5-15-12(16)20(18,19)7-9-10(13)3-2-4-11(9)14/h2-5,17H,6-7H2,1H3
- Stored Murcko scaffold
- n1cc[nH]c1SCc2ccccc2
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.
- 24817550#45999
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.685
- 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 · 49666331