Molecule card · MolClass #39429
3716735
3716735: 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
- 3716735Mitochondrial Fusion · compound_name
- MolClass ID
- 39429
- InChIKey
- NXRNGBJDDMKWIJ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C(CNc2nnnn2(c1ccccc1))c3ccco3
- Standard InChI
- InChI=1S/C15H18N6O/c1-20(2)13(14-9-6-10-22-14)11-16-15-17-18-19-21(15)12-7-4-3-5-8-12/h3-10,13H,11H2,1-2H3,(H,16,17,19)
- Stored Murcko scaffold
- n1nc(NCCc2occc2)n(n1)-c3ccccc3
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
- 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
- 72.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.277
- 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 · 3716735