Molecule card · MolClass #36821
14728382
14728382: 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
- 14728382Mitochondrial Fusion · compound_name
- MolClass ID
- 36821
- InChIKey
- OCHQZXQPUWKKLG-NTEUORMPSA-N
- Canonical SMILES
- CC(Cn1cnc(n1)[N+](=O)[O-])=NNC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C12H12N6O3/c1-9(7-17-8-13-12(16-17)18(20)21)14-15-11(19)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,19)/b14-9+
- Stored Murcko scaffold
- n1cnn(c1)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
- 5
- 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
- 115.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.038
- 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 · 14728382