Molecule card · MolClass #38091
22412621
22412621: 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
- 22412621Mitochondrial Fusion · compound_name
- MolClass ID
- 38091
- InChIKey
- YEVIBJWQJLICSC-UHFFFAOYSA-N
- Canonical SMILES
- CCn1cc(c(n1)C(=O)Nc3ccn(Cc2ccccc2)n3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H16N6O3/c1-2-20-11-13(22(24)25)15(19-20)16(23)17-14-8-9-21(18-14)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,17,18,23)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]Nc2nn(cc2)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.736
- 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 · 22412621