Molecule card · MolClass #41348
858042
858042: 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
- 858042Mitochondrial Fusion · compound_name
- MolClass ID
- 41348
- InChIKey
- DIXAWOKKVCXKMB-ACCUITESSA-N
- Canonical SMILES
- CCC(=C1C(=O)CC(C)(C)C(C(=O)OC)C1(=O))N2CCCC2
- Standard InChI
- InChI=1S/C17H25NO4/c1-5-11(18-8-6-7-9-18)13-12(19)10-17(2,3)14(15(13)20)16(21)22-4/h14H,5-10H2,1-4H3/b13-11+
- Stored Murcko scaffold
- C(=C1[CH]CCC[CH]1)N2CCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.067
- 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 · 858042