Molecule card · MolClass #36544
14719113
14719113: 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
- 14719113Mitochondrial Fusion · compound_name
- MolClass ID
- 36544
- InChIKey
- QMPHFJISGJQSPF-XBXARRHUSA-N
- Canonical SMILES
- CCN=C2C=CC(=CC(C(=O)C=Cc1ccc(cc1Cl)Cl)=C2(O))Br
- Standard InChI
- InChI=1S/C18H14BrCl2NO2/c1-2-22-16-7-5-12(19)9-14(18(16)24)17(23)8-4-11-3-6-13(20)10-15(11)21/h3-10H,2H2,1H3,(H,22,24)/b8-4+
- Stored Murcko scaffold
- C1=CC=CC(=C[CH]1)[CH]C=Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.119 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.15
- 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 · 14719113