Molecule card · MolClass #44903
24796961
24796961: 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
- 24796961Mitochondrial Fusion · compound_name
- MolClass ID
- 44903
- InChIKey
- DJUUZXKLCIZGTG-WJDWOHSUSA-N
- Canonical SMILES
- Oc1ccc(cc1c4ccc(C=C3C(=O)NN(c2ccccc2)C3(=O))o4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H13N3O6/c24-17-8-6-13(23(27)28)10-15(17)18-9-7-14(29-18)11-16-19(25)21-22(20(16)26)12-4-2-1-3-5-12/h1-11,24H,(H,21,25)/b16-11-
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)C=C3[CH]NN([CH]3)c4ccccc4
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.
- 1928406#17423
- 24822510#32147
- OC(=O)c1ccc(cc1)c1oc(cc1)C=C1C(=O)NN(C1=O)c1ccc(F)cc1#151383
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.218
- 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 · 24796961