Molecule card · MolClass #35852
4260589
4260589: 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
- 4260589Mitochondrial Fusion · compound_name
- MolClass ID
- 35852
- InChIKey
- AMHJFDDNRUHCQB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3ccccc3(CON2C(=O)C=[N+]([O-])c1ccccc12)
- Standard InChI
- InChI=1S/C17H14N2O5/c1-23-17(21)13-7-3-2-6-12(13)11-24-19-15-9-5-4-8-14(15)18(22)10-16(19)20/h2-10H,11H2,1H3
- Stored Murcko scaffold
- O(N1[CH]C=[NH+]c2ccccc21)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.825
- 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 · 4260589