Molecule card · MolClass #38842
857945
857945: 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
- 857945Mitochondrial Fusion · compound_name
- MolClass ID
- 38842
- InChIKey
- YYZVWXFBAYXSJH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN2C(=O)C=C(O)NC2(=O)
- Standard InChI
- InChI=1S/C12H12N2O4/c1-18-9-4-2-8(3-5-9)7-14-11(16)6-10(15)13-12(14)17/h2-6,15H,7H2,1H3,(H,13,17)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C=CN[CH]2
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.
- 24808028#47971
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.978
- 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 · 857945