Molecule card · MolClass #52402
856699
856699: 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
- 856699Mitochondrial Fusion · compound_name
- MolClass ID
- 52402
- InChIKey
- HRJQSJOMWSYYBO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)CN3C(=N)N(Cc1ccccc1)c2ccccc23
- Standard InChI
- InChI=1S/C20H23N3O/c1-20(2,3)18(24)14-23-17-12-8-7-11-16(17)22(19(23)21)13-15-9-5-4-6-10-15/h4-12,21H,13-14H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]Nc3ccccc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.86
- 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 · 856699