Molecule card · MolClass #50287
17516547
17516547: 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
- 17516547Mitochondrial Fusion · compound_name
- MolClass ID
- 50287
- InChIKey
- IIJFBNOBHYARNW-JZJYNLBNSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)NN=C3CCCCC3(c2ccccn2)
- Standard InChI
- InChI=1S/C17H18N4O2/c22-21(23)14-10-8-13(9-11-14)19-20-17-7-2-1-5-15(17)16-6-3-4-12-18-16/h3-4,6,8-12,15,19H,1-2,5,7H2/b20-17-
- Stored Murcko scaffold
- n1ccccc1C2C(=NNc3ccccc3)CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.762
- 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 · 17516547