Molecule card · MolClass #50850
17414939
17414939: 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
- 17414939Mitochondrial Fusion · compound_name
- MolClass ID
- 50850
- InChIKey
- AVTXTXIGYBYJGB-DHZHZOJOSA-N
- Canonical SMILES
- COc3c(ccc(C=Cc1ccc2ccccc2(n1))c3[N+](=O)[O-])OC(C)=O
- Standard InChI
- InChI=1S/C20H16N2O5/c1-13(23)27-18-12-9-15(19(22(24)25)20(18)26-2)8-11-16-10-7-14-5-3-4-6-17(14)21-16/h3-12H,1-2H3/b11-8+
- Stored Murcko scaffold
- n1c(C=Cc2ccccc2)ccc3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.75
- 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 · 17414939