Molecule card · MolClass #49990
22409990
22409990: 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
- 22409990Mitochondrial Fusion · compound_name
- MolClass ID
- 49990
- InChIKey
- GRALOGQPOHSRSM-WNAAXNPUSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)OCc2ccc(cc2)C(=O)NN=C4CC3CC=CC34
- Standard InChI
- InChI=1S/C25H28N2O2/c1-25(2,3)20-11-13-21(14-12-20)29-16-17-7-9-18(10-8-17)24(28)27-26-23-15-19-5-4-6-22(19)23/h4,6-14,19,22H,5,15-16H2,1-3H3,(H,27,28)/b26-23+
- Stored Murcko scaffold
- N(N[CH]c1ccc(cc1)COc2ccccc2)=C3CC4CC=CC34
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.
- 22410282#49961
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.335
- 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 · 22409990