Molecule card · MolClass #46569
4251479
4251479: 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
- 4251479Mitochondrial Fusion · compound_name
- MolClass ID
- 46569
- InChIKey
- JKYFYMIMGWUQHP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCCN(C1)C=3C(=O)C(=O)C=3(NCCCN(C)Cc2ccccc2)
- Standard InChI
- InChI=1S/C23H31N3O4/c1-3-30-23(29)18-11-7-14-26(16-18)20-19(21(27)22(20)28)24-12-8-13-25(2)15-17-9-5-4-6-10-17/h4-6,9-10,18,24H,3,7-8,11-16H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CNCCCNC=2[CH][CH]C2N3CCCCC3
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.
- 4242396#47714
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.135
- 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 · 4251479