Molecule card · MolClass #39894
857327
857327: 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
- 857327Mitochondrial Fusion · compound_name
- MolClass ID
- 39894
- InChIKey
- NRJBMDKQGZKIEY-UHFFFAOYSA-N
- Canonical SMILES
- [N-]=[N+]=CC(=O)CCCN1C(=O)c2ccccc2(C1(=O))
- Standard InChI
- InChI=1S/C13H11N3O3/c14-15-8-9(17)4-3-7-16-12(18)10-5-1-2-6-11(10)13(16)19/h1-2,5-6,8H,3-4,7H2
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2[CH]1
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.
- LOPAC 00369#883
- 133-07-3#2898
- 17564-64-6#4007
- 1875-48-5#4221
- 732-11-6#4617
- 160453#9634
- 652552#11014
- 1915476#18100
- ZINC07137309#23671
- ZINC25114938#23891
- 16953964#33015
- 851980#39091
- 857103#39335
- 14724257#42183
- 14721576#46143
- 856264#46407
- 847267#46424
- 845939#52502
- CC(=O)OCCCCn1c(=O)c2ccccc2c1=O#154754
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 54.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.037
- 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 · 857327