Molecule card · MolClass #45724
4247580
4247580: 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
- 4247580Mitochondrial Fusion · compound_name
- MolClass ID
- 45724
- InChIKey
- YCDJHPJOVPMNMP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2CCC(C)(C(=O)Nc1ccccc1)C2(C)(C)
- Standard InChI
- InChI=1S/C17H23NO3/c1-16(2)13(14(19)21-4)10-11-17(16,3)15(20)18-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2CCCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.886
- 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 · 4247580