Molecule card · MolClass #50039
22409488
22409488: 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
- 22409488Mitochondrial Fusion · compound_name
- MolClass ID
- 50039
- InChIKey
- VCIFURUNJCIGAX-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(CN(C)CC(=O)Nc1cc(cc(c1)Cl)Cl))Br
- Standard InChI
- InChI=1S/C17H17BrCl2N2O2/c1-22(9-11-5-12(18)3-4-16(11)24-2)10-17(23)21-15-7-13(19)6-14(20)8-15/h3-8H,9-10H2,1-2H3,(H,21,23)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CNCc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.139 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.468
- 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 · 22409488