Molecule card · MolClass #44047
24815970
24815970: 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
- 24815970Mitochondrial Fusion · compound_name
- MolClass ID
- 44047
- InChIKey
- OCSYXDGHNWBLSC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3c[n+](CC(=O)OC2CC(C)CCC2(C(C)C))c4CCCn34
- Standard InChI
- InChI=1S/C25H35N2O3/c1-17(2)21-12-7-18(3)14-23(21)30-25(28)16-26-15-22(27-13-5-6-24(26)27)19-8-10-20(29-4)11-9-19/h8-11,15,17-18,21,23H,5-7,12-14,16H2,1-4H3/q+1
- Stored Murcko scaffold
- O([CH]C[n+]1cc(-c2ccccc2)n3c1CCC3)C4CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.373
- 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 · 24815970