Molecule card · MolClass #42535
850039
850039: 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
- 850039Mitochondrial Fusion · compound_name
- MolClass ID
- 42535
- InChIKey
- LKQQLTUSZYWCIR-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOC(=O)CCN1NC(=O)c2ccccc2(C1(=O))
- Standard InChI
- InChI=1S/C15H18N2O4/c1-2-3-10-21-13(18)8-9-17-15(20)12-7-5-4-6-11(12)14(19)16-17/h4-7H,2-3,8-10H2,1H3,(H,16,19)
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2[CH]N1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.534
- 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 · 850039