Molecule card · MolClass #50922
17414454
17414454: 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
- 17414454Mitochondrial Fusion · compound_name
- MolClass ID
- 50922
- InChIKey
- OWCTYKZHWXUBEE-LDADJPATSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C=NNC(=O)CCc2ccccc2
- Standard InChI
- InChI=1S/C17H18N2O3/c1-22-16-11-14(7-9-15(16)20)12-18-19-17(21)10-8-13-5-3-2-4-6-13/h2-7,9,11-12,20H,8,10H2,1H3,(H,19,21)/b18-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]CCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.216
- 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 · 17414454