Molecule card · MolClass #52211
4241358
4241358: 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
- 4241358Mitochondrial Fusion · compound_name
- MolClass ID
- 52211
- InChIKey
- PEMMDQSTUVDFAX-UHFFFAOYSA-N
- Canonical SMILES
- COCC(C)NC(=O)c1cc(on1)c2cccc(c2)OC
- Standard InChI
- InChI=1S/C15H18N2O4/c1-10(9-19-2)16-15(18)13-8-14(21-17-13)11-5-4-6-12(7-11)20-3/h4-8,10H,9H2,1-3H3,(H,16,18)
- Stored Murcko scaffold
- n1oc(cc1)-c2ccccc2
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.
- 32306-29-9#3432
- 22412614#29045
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 73.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.205
- 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 · 4241358