Molecule card · MolClass #46750
24836874
24836874: 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
- 24836874Mitochondrial Fusion · compound_name
- MolClass ID
- 46750
- InChIKey
- WQRKFYPWVWWXNC-MDWZMJQESA-N
- Canonical SMILES
- CCOC(=O)C(C#N)=Cc2cn(CCC(=O)O)nc2(c1cccc(c1)Cl)
- Standard InChI
- InChI=1S/C18H16ClN3O4/c1-2-26-18(25)13(10-20)8-14-11-22(7-6-16(23)24)21-17(14)12-4-3-5-15(19)9-12/h3-5,8-9,11H,2,6-7H2,1H3,(H,23,24)/b13-8+
- Stored Murcko scaffold
- n1[nH]ccc1-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.791 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.807
- 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 · 24836874