Molecule card · MolClass #25668
24831918
24831918: 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
- 24831918Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25668
- InChIKey
- GOVGEZYTOWKURN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC[N+]=3C(=O)c1ccccc1N2CCCCCC2=3
- Standard InChI
- InChI=1S/C16H19N2O/c1-2-11-18-15-10-4-3-7-12-17(15)14-9-6-5-8-13(14)16(18)19/h2,5-6,8-9H,1,3-4,7,10-12H2/q+1
- Stored Murcko scaffold
- c1ccc2c(c1)[CH][NH+]=C3N2CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.996
- 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 · 24831918