Molecule card · MolClass #48692
22416333
22416333: 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
- 22416333Mitochondrial Fusion · compound_name
- MolClass ID
- 48692
- InChIKey
- RXLGAYPRAKOXRT-FMIVXFBMSA-N
- Canonical SMILES
- COc3ccc(C=CC(=O)Nc1nc(N)n(n1)c2ccccc2)cc3
- Standard InChI
- InChI=1S/C18H17N5O2/c1-25-15-10-7-13(8-11-15)9-12-16(24)20-18-21-17(19)23(22-18)14-5-3-2-4-6-14/h2-12H,1H3,(H3,19,20,21,22,24)/b12-9+
- Stored Murcko scaffold
- n1cn(nc1N[CH]C=Cc2ccccc2)-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.
- 22415598#45513
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.622
- 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 · 22416333