Molecule card · MolClass #42162
4247503
4247503: 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
- 4247503Mitochondrial Fusion · compound_name
- MolClass ID
- 42162
- InChIKey
- MIJJCLOHRSVEJA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCc1cccc2C(=O)CCc12
- Standard InChI
- InChI=1S/C14H16O3/c1-2-17-14(16)9-6-10-4-3-5-12-11(10)7-8-13(12)15/h3-5H,2,6-9H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.915
- 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 · 4247503