Molecule card · MolClass #31947
17409334
17409334: 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
- 17409334Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31947
- InChIKey
- Not recorded
- Canonical SMILES
- Cc2ccc3[nH]c(CSc1nc(C)cc(C)c1(C#N))nc3(c2)
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccccc1SCc2nc3ccccc3[nH]2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.263
- 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 · 17409334