Molecule card · MolClass #42300
14728753
14728753: 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
- 14728753Mitochondrial Fusion · compound_name
- MolClass ID
- 42300
- InChIKey
- CKDXMDQLLTWLHF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2=NC(CO2)c3ccccc3
- Standard InChI
- InChI=1S/C16H15NO2/c1-18-14-9-7-13(8-10-14)16-17-15(11-19-16)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3
- 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.
- 14728756#44440
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
- 30.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.446
- 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 · 14728753