Molecule card · MolClass #29089
49648984
49648984: 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
- 49648984Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29089
- InChIKey
- CSPDBGTYEXNEIV-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Nc1ccccc1C2c3ncc(cc3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C14H8ClF3N2O/c15-9-5-7(14(16,17)18)6-19-12(9)11-8-3-1-2-4-10(8)20-13(11)21/h1-6,11H,(H,20,21)
- Stored Murcko scaffold
- n1ccccc1C2[CH]Nc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.675 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.834
- 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 · 49648984