Molecule card · MolClass #34980
17512925
17512925: 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
- 17512925Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34980
- InChIKey
- Not recorded
- Canonical SMILES
- CCCCC(CC)CN3C(=O)C(=Cc2c[nH]nc2(c1ccccc1))SC3=S
- Standard InChI
- null
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=Cc2c[nH]nc2-c3ccccc3
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.
- 17512924#50442
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.576 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.764
- 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 · 17512925