Molecule card · MolClass #40429
24798516
24798516: 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
- 24798516Mitochondrial Fusion · compound_name
- MolClass ID
- 40429
- InChIKey
- KFDIJWYEMTYRGK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N2CCN(CCC1=C(C)CCCC1(C)(C))CC2(CCO)
- Standard InChI
- InChI=1S/C20H38N2O/c1-16(2)22-13-12-21(15-18(22)9-14-23)11-8-19-17(3)7-6-10-20(19,4)5/h16,18,23H,6-15H2,1-5H3
- Stored Murcko scaffold
- C1=C(CCN2CCNCC2)CCCC1
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.
- 24799909#40644
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.411
- 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 · 24798516