Molecule card · MolClass #51392
14745162
14745162: 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
- 14745162Mitochondrial Fusion · compound_name
- MolClass ID
- 51392
- InChIKey
- VDSMXLIOVPBSOO-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(NC(=O)c1cncc(c1)Br))C(C)(C)C
- Standard InChI
- InChI=1S/C17H19BrN2O2/c1-17(2,3)12-5-6-15(22-4)14(8-12)20-16(21)11-7-13(18)10-19-9-11/h5-10H,1-4H3,(H,20,21)
- Stored Murcko scaffold
- n1cccc(c1)[CH]Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.271
- 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 · 14745162