Molecule card · MolClass #30751
24823414
24823414: 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
- 24823414Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30751
- InChIKey
- REZXESHDGCKUPH-OQLLNIDSSA-N
- Canonical SMILES
- Cc3ccc(C=NN(C)C2=NS(=O)(=O)c1ccccc12)o3
- Standard InChI
- InChI=1S/C14H13N3O3S/c1-10-7-8-11(20-10)9-15-17(2)14-12-5-3-4-6-13(12)21(18,19)16-14/h3-9H,1-2H3/b15-9+
- Stored Murcko scaffold
- n1sc2ccccc2c1NN=Cc3occc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.102
- 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 · 24823414