Molecule card · MolClass #50343
17515952
17515952: 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
- 17515952Mitochondrial Fusion · compound_name
- MolClass ID
- 50343
- InChIKey
- XUBIQCZEADDOOG-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(CN(C)CC(=O)Nc1ccccc1Cl))Br
- Standard InChI
- InChI=1S/C17H18BrClN2O2/c1-21(10-12-9-13(18)7-8-16(12)23-2)11-17(22)20-15-6-4-3-5-14(15)19/h3-9H,10-11H2,1-2H3,(H,20,22)
- 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
- 397.694 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.846
- 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 · 17515952