Molecule card · MolClass #49286
24812802
24812802: 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
- 24812802Mitochondrial Fusion · compound_name
- MolClass ID
- 49286
- InChIKey
- YMKLQAMJYGSGIO-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCC(O)(c1ccc(cc1)Br)C(CNCCCCO)c2ccccc2
- Standard InChI
- InChI=1S/C25H36BrNO2/c1-2-3-4-8-17-25(29,22-13-15-23(26)16-14-22)24(20-27-18-9-10-19-28)21-11-6-5-7-12-21/h5-7,11-16,24,27-29H,2-4,8-10,17-20H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CCc2ccccc2
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.
- LOPAC 00670#75
- Hexestrol#1416
- Levopropoxyphene napsylate#1983
- 621-95-4#3949
- 13024-49-2#5307
- 123094732#25086
- 47196040#26669
- 24812853#49284
- 24812850#49285
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.215
- 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 · 24812802