Molecule card · MolClass #33124
24821599
24821599: 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
- 24821599Antifungal Pump Inhibitors · compound_name24821599Mitochondrial Fusion · compound_name
- MolClass ID
- 33124
- InChIKey
- GZHJDXCKHQLJST-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C2=NC(N=C2(C))c3ccc(F)cc3
- Standard InChI
- InChI=1S/C17H15FN2O/c1-11-16(14-5-3-4-6-15(14)21-2)20-17(19-11)12-7-9-13(18)10-8-12/h3-10,17H,1-2H3
- Stored Murcko scaffold
- N1=CC(=NC1c2ccccc2)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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.673
- 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 · 24821599
Mitochondrial Fusion
Dataset #19 · 24821599