Molecule card · MolClass #47714
4242396
4242396: 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
- 4242396Mitochondrial Fusion · compound_name
- MolClass ID
- 47714
- InChIKey
- MKBBTRLQSQCLBB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCN(CC1)C=3C(=O)C(=O)C=3(NCCCN(CC)Cc2ccccc2)
- Standard InChI
- InChI=1S/C24H33N3O4/c1-3-26(17-18-9-6-5-7-10-18)14-8-13-25-20-21(23(29)22(20)28)27-15-11-19(12-16-27)24(30)31-4-2/h5-7,9-10,19,25H,3-4,8,11-17H2,1-2H3
- 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.
- 4251479#46569
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.558
- 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 · 4242396