Molecule card · MolClass #34261
49732564
49732564: 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
- 49732564Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34261
- InChIKey
- MMPFWQUMHSISBH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1ccc(cc1)S(=O)(=O)NNS(=O)(=O)c2ccc(C)cc2
- Standard InChI
- InChI=1S/C16H18N2O6S2/c1-3-24-16(19)13-6-10-15(11-7-13)26(22,23)18-17-25(20,21)14-8-4-12(2)5-9-14/h4-11,17-18H,3H2,1-2H3
- Stored Murcko scaffold
- S(NNSc1ccccc1)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.474
- 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 · 49732564