Molecule card · MolClass #38529
17510421
17510421: 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
- 17510421Mitochondrial Fusion · compound_name
- MolClass ID
- 38529
- InChIKey
- DMNBRYAWAZZGRE-SXGWCWSVSA-N
- Canonical SMILES
- CC(Cn1cnc(n1)[N+](=O)[O-])=NNC(=O)COc2ccccc2Cl
- Standard InChI
- InChI=1S/C13H13ClN6O4/c1-9(6-19-8-15-13(18-19)20(22)23)16-17-12(21)7-24-11-5-3-2-4-10(11)14/h2-5,8H,6-7H2,1H3,(H,17,21)/b16-9-
- Stored Murcko scaffold
- n1cnn(c1)CC=NN[CH]COc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.734 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.342
- 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 · 17510421