Molecule card · MolClass #39994
863231
863231: 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
- 863231Mitochondrial Fusion · compound_name
- MolClass ID
- 39994
- InChIKey
- NBPHNRZLNYAVGM-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)c3c(cn(Cc1ccccn1)c3(c2ccccc2))N(C)C4(=O)
- Standard InChI
- InChI=1S/C20H18N4O2/c1-22-16-13-24(12-15-10-6-7-11-21-15)18(14-8-4-3-5-9-14)17(16)19(25)23(2)20(22)26/h3-11,13H,12H2,1-2H3
- Stored Murcko scaffold
- n1cnc2cn(c(-c3ccccc3)c2c1)Cc4ncccc4
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.
- 862853#41782
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.768
- 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 · 863231