Molecule card · MolClass #37520
17413711
17413711: 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
- 17413711Mitochondrial Fusion · compound_name
- MolClass ID
- 37520
- InChIKey
- XVBHDVIYXLJIRZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc(cn1)[N+](=O)[O-])Nc2ccccn2
- Standard InChI
- InChI=1S/C10H9N5O3/c16-10(13-9-3-1-2-4-11-9)7-14-6-8(5-12-14)15(17)18/h1-6H,7H2,(H,11,13,16)
- Stored Murcko scaffold
- n1ccccc1N[CH]Cn2nccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.028
- 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 · 17413711