Molecule card · MolClass #50154
22405749
22405749: 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
- 22405749Mitochondrial Fusion · compound_name
- MolClass ID
- 50154
- InChIKey
- NWCXZKUNPCTRTH-RCCKNPSSSA-N
- Canonical SMILES
- O=C(NCc1ccccc1)C(=Cc2ccc(cc2)OC(F)F)c3ccccc3
- Standard InChI
- InChI=1S/C23H19F2NO2/c24-23(25)28-20-13-11-17(12-14-20)15-21(19-9-5-2-6-10-19)22(27)26-16-18-7-3-1-4-8-18/h1-15,23H,16H2,(H,26,27)/b21-15+
- Stored Murcko scaffold
- c1ccc(cc1)C=C([CH]NCc2ccccc2)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.
- 17517428#50276
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.896
- 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.
Mitochondrial Fusion
Dataset #19 · 22405749