Molecule card · MolClass #48211
24796026
24796026: 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
- 24796026Mitochondrial Fusion · compound_name
- MolClass ID
- 48211
- InChIKey
- BAROTEGTSYTJQY-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2nn(c1ccccc1)[n+]([O-])c2N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C18H18N6O3/c25-23-18(17(24(26)27)19-22(23)16-9-5-2-6-10-16)21-13-11-20(12-14-21)15-7-3-1-4-8-15/h1-10H,11-14H2
- Stored Murcko scaffold
- n1cc([nH+]n1-c2ccccc2)N3CCN(c4ccccc4)CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.432
- 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 · 24796026