Molecule card · MolClass #50801
17432783
17432783: 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
- 17432783Mitochondrial Fusion · compound_name
- MolClass ID
- 50801
- InChIKey
- BRZKBLZFCBNRTQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC(Nc1ccc(F)cc1)c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C21H18FNO/c22-18-11-13-19(14-12-18)23-20(16-7-3-1-4-8-16)15-21(24)17-9-5-2-6-10-17/h1-14,20,23H,15H2
- Stored Murcko scaffold
- c1ccc(cc1)[CH]CC(Nc2ccccc2)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.59
- 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 · 17432783