Molecule card · MolClass #44440
14728756
14728756: 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
- 14728756Mitochondrial Fusion · compound_name
- MolClass ID
- 44440
- InChIKey
- CWEUOFZYWXGAGU-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cccc(c1)C2=NC(CO2)c3ccccc3
- Standard InChI
- InChI=1S/C15H12N2O3/c18-17(19)13-8-4-7-12(9-13)15-16-14(10-20-15)11-5-2-1-3-6-11/h1-9,14H,10H2
- Stored Murcko scaffold
- N1=C(OCC1c2ccccc2)c3ccccc3
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.
- 14728753#42300
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.423
- 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 · 14728756