Molecule card · MolClass #50235
22402547
22402547: 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
- 22402547Mitochondrial Fusion · compound_name
- MolClass ID
- 50235
- InChIKey
- TXOUIODOMUXUDR-CIAFOILYSA-N
- Canonical SMILES
- c1ccc(cc1)c4nnc(n4(N=Cc2ccc(o2)c3ccccc3Cl))S
- Standard InChI
- InChI=1S/C19H13ClN4OS/c20-16-9-5-4-8-15(16)17-11-10-14(25-17)12-21-24-18(22-23-19(24)26)13-6-2-1-3-7-13/h1-12H,(H,23,26)/b21-12+
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(N=Cc3oc(cc3)-c4ccccc4)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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.852 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.593
- 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 · 22402547