Molecule card · MolClass #45973
22412381
22412381: 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
- 22412381Mitochondrial Fusion · compound_name
- MolClass ID
- 45973
- InChIKey
- ONFFQDCZWDRXJC-DTQAZKPQSA-N
- Canonical SMILES
- NN=C(c1ccccc1)C34(CN2CN(CN(C2)C3)C4)
- Standard InChI
- InChI=1S/C14H19N5/c15-16-13(12-4-2-1-3-5-12)14-6-17-9-18(7-14)11-19(8-14)10-17/h1-5H,6-11,15H2/b16-13+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C23CN4CN(CN(C4)C2)C3
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.
- 24809983#30269
- 856334#33099
- Brc1ccc(cc1)C(=O)C12CN3CN(CN(C3)C1)C2#153549
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.4
- 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 · 22412381