Molecule card · MolClass #52144
4249821
4249821: 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
- 4249821Mitochondrial Fusion · compound_name
- MolClass ID
- 52144
- InChIKey
- JQQBCWYXAFDXIZ-UHFFFAOYSA-N
- Canonical SMILES
- CC3=Nc1ccccc1C(=O)N3(NC(=O)c2ccccc2Cl)
- Standard InChI
- InChI=1S/C16H12ClN3O2/c1-10-18-14-9-5-3-7-12(14)16(22)20(10)19-15(21)11-6-2-4-8-13(11)17/h2-9H,1H3,(H,19,21)
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)N[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.739 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.473
- 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 · 4249821