Molecule card · MolClass #33804
24824952
24824952: 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
- 24824952Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33804
- InChIKey
- UOWRIVRFDXBFHJ-MYUONKKKSA-N
- Canonical SMILES
- CON=CC(C#N)=Cc1cc(cn1(C))C(=O)c2ccc(F)cc2
- Standard InChI
- InChI=1S/C17H14FN3O2/c1-21-11-14(17(22)13-3-5-15(18)6-4-13)8-16(21)7-12(9-19)10-20-23-2/h3-8,10-11H,1-2H3/b12-7+,20-10+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2cc[nH]c2
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.216
- 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 · 24824952