Molecule card · MolClass #41782
862853
862853: 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
- 862853Mitochondrial Fusion · compound_name
- MolClass ID
- 41782
- InChIKey
- IUVZVQJMTNCJFN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3c4C(=O)N(C)C(=O)N(C)c4(cn3(Cc2ccccn2))
- Standard InChI
- InChI=1S/C21H20N4O3/c1-23-17-13-25(12-15-6-4-5-11-22-15)19(14-7-9-16(28-3)10-8-14)18(17)20(26)24(2)21(23)27/h4-11,13H,12H2,1-3H3
- 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.
- 863231#39994
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.683
- 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 · 862853