Molecule card · MolClass #37116
17412005
17412005: 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
- 17412005Mitochondrial Fusion · compound_name
- MolClass ID
- 37116
- InChIKey
- ZOADMRKHABFCQA-MKMNVTDBSA-N
- Canonical SMILES
- CC(Cn1nnc(n1)[N+](=O)[O-])=NNC(=O)c2ccc(c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C11H9Cl2N7O3/c1-6(5-19-17-11(16-18-19)20(22)23)14-15-10(21)7-2-3-8(12)9(13)4-7/h2-4H,5H2,1H3,(H,15,21)/b14-6+
- Stored Murcko scaffold
- n1nn(nc1)CC=NN[CH]c2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.141 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.556
- 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 · 17412005