Molecule card · MolClass #48762
24823631
24823631: 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
- 24823631Mitochondrial Fusion · compound_name
- MolClass ID
- 48762
- InChIKey
- XARBZWHEMNGNGV-CAOOACKPSA-N
- Canonical SMILES
- COc2cc(O)c(C=NNC(=O)c1ccncc1)c(OC)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H14N4O6/c1-24-12-7-11(20)10(14(25-2)13(12)19(22)23)8-17-18-15(21)9-3-5-16-6-4-9/h3-8,20H,1-2H3,(H,18,21)/b17-8+
- Stored Murcko scaffold
- n1ccc(cc1)[CH]NN=Cc2ccccc2
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.
No other molecules currently have this stored scaffold.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.058
- 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 · 24823631