Molecule card · MolClass #47114
14741216
14741216: 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
- 14741216Mitochondrial Fusion · compound_name
- MolClass ID
- 47114
- InChIKey
- WHYRSCJKZWYVCT-RGVLZGJSSA-N
- Canonical SMILES
- Cn3ncc(N=Cc1ccccc1)c3(C(=O)Nc2cccc(c2)Cl)
- Standard InChI
- InChI=1S/C18H15ClN4O/c1-23-17(18(24)22-15-9-5-8-14(19)10-15)16(12-21-23)20-11-13-6-3-2-4-7-13/h2-12H,1H3,(H,22,24)/b20-11+
- Stored Murcko scaffold
- n1cc(N=Cc2ccccc2)c([CH]Nc3ccccc3)[nH]1
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.
- 856408#47026
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
- 59.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.792 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.882
- 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 · 14741216