Molecule card · MolClass #49892
22415275
22415275: 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
- 22415275Mitochondrial Fusion · compound_name
- MolClass ID
- 49892
- InChIKey
- QTLDBJFEKWAEGM-FRKPEAEDSA-N
- Canonical SMILES
- c1coc(c1)c3nnc(n3(N=Cc2ccc(c(c2)Cl)Cl))S
- Standard InChI
- InChI=1S/C13H8Cl2N4OS/c14-9-4-3-8(6-10(9)15)7-16-19-12(17-18-13(19)21)11-2-1-5-20-11/h1-7H,(H,18,21)/b16-7+
- Stored Murcko scaffold
- n1nc(-c2occc2)n(N=Cc3ccccc3)c1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.262
- 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 · 22415275