Molecule card · MolClass #48709
4245403
4245403: 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
- 4245403Mitochondrial Fusion · compound_name
- MolClass ID
- 48709
- InChIKey
- OUCDRRYTUKBKMT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c2cc(CCC(=O)N1CCNCC1)c(cc2(O))C(C)(C)C
- Standard InChI
- InChI=1S/C21H34N2O2/c1-20(2,3)16-14-18(24)17(21(4,5)6)13-15(16)7-8-19(25)23-11-9-22-10-12-23/h13-14,22,24H,7-12H2,1-6H3
- Stored Murcko scaffold
- c1ccc(cc1)CC[CH]N2CCNCC2
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.
- 4370#22719
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.971
- 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 · 4245403