Molecule card · MolClass #49284
24812853
24812853: 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
- 24812853Mitochondrial Fusion · compound_name
- MolClass ID
- 49284
- InChIKey
- VTQWHGAEPRCKIC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCC(O)(c1ccc(cc1)Br)C(CNCCCCO)c2ccccc2
- Standard InChI
- InChI=1S/C24H34BrNO2/c1-19(2)14-15-24(28,21-10-12-22(25)13-11-21)23(18-26-16-6-7-17-27)20-8-4-3-5-9-20/h3-5,8-13,19,23,26-28H,6-7,14-18H2,1-2H3
- 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
- 24812850#49285
- 24812802#49286
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.585
- 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 · 24812853