Molecule card · MolClass #37362
22413820
22413820: 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
- 22413820Mitochondrial Fusion · compound_name
- MolClass ID
- 37362
- InChIKey
- AXKLWJOPUQVVIY-OVCLIPMQSA-N
- Canonical SMILES
- CC(Cn1cnc(n1)[N+](=O)[O-])=NNC(=O)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C12H11BrN6O3/c1-8(6-18-7-14-12(17-18)19(21)22)15-16-11(20)9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,16,20)/b15-8+
- 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
- 367.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.836
- 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 · 22413820