Molecule card · MolClass #46914
862795
862795: 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
- 862795Mitochondrial Fusion · compound_name
- MolClass ID
- 46914
- InChIKey
- BGMDJXVXRCLPGC-VRFXOJNMSA-N
- Canonical SMILES
- COC(=O)C(C)C2c3cc(ccc3(OC(=O)C2(C(=O)N1CCOCC1)))Br
- Standard InChI
- InChI=1S/C18H20BrNO6/c1-10(17(22)24-2)14-12-9-11(19)3-4-13(12)26-18(23)15(14)16(21)20-5-7-25-8-6-20/h3-4,9-10,14-15H,5-8H2,1-2H3/t10?,14-,15-/m1/s1
- Stored Murcko scaffold
- O1[CH]C([CH]N2CCOCC2)Cc3ccccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.999
- 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 · 862795