Molecule card · MolClass #40087
4254649
4254649: 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
- 4254649Mitochondrial Fusion · compound_name
- MolClass ID
- 40087
- InChIKey
- WGXHRMPAGZUAKK-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(nn1C(=O)CCc2ccccc2)c3ccco3
- Standard InChI
- InChI=1S/C15H14N4O2/c16-15-17-14(12-7-4-10-21-12)18-19(15)13(20)9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H2,16,17,18)
- Stored Murcko scaffold
- n1cn(nc1-c2occc2)[CH]CCc3ccccc3
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.
- 14734992#43522
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
- 86.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.268
- 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 · 4254649