Molecule card · MolClass #17119
3124034
3124034: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4265375Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 17119
- InChIKey
- UZDBJSPYNWAVMX-UHFFFAOYSA-N
- Canonical SMILES
- Fc1cnc(nc1N3CCc2ccccc23)N4CCOCC4
- Standard InChI
- InChI=1S/C16H17FN4O/c17-13-11-18-16(20-7-9-22-10-8-20)19-15(13)21-6-5-12-3-1-2-4-14(12)21/h1-4,11H,5-10H2
- Stored Murcko scaffold
- n1ccc(nc1N2CCOCC2)N3c4ccccc4CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.637
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3124034
Antifungal Pump Inhibitors
Dataset #18 · 4265375