Molecule card · MolClass #45286
863412
863412: 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
- 863412Mitochondrial Fusion · compound_name
- MolClass ID
- 45286
- InChIKey
- GHAMAABQYIMQSA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3C(CC(=O)O)=C(O)C(=O)N3(c2ccccc2)
- Standard InChI
- InChI=1S/C19H17NO5/c1-25-14-9-7-12(8-10-14)17-15(11-16(21)22)18(23)19(24)20(17)13-5-3-2-4-6-13/h2-10,17,23H,11H2,1H3,(H,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=CC2c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.375
- 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 · 863412