Molecule card · MolClass #26875
26728464
26728464: 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
- 26728464Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26875
- InChIKey
- UWACNZXVRRIBDW-UHFFFAOYSA-N
- Canonical SMILES
- CNN2C=Nc1ccsc1C2(=O)
- Standard InChI
- InChI=1S/C7H7N3OS/c1-8-10-4-9-5-2-3-12-6(5)7(10)11/h2-4,8H,1H3
- Stored Murcko scaffold
- n1cnc2ccsc2c1
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 181.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.609
- 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 · 26728464