Molecule card · MolClass #50163
22404620
22404620: 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
- 22404620Mitochondrial Fusion · compound_name
- MolClass ID
- 50163
- InChIKey
- YULXOLBQMJTMLE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n2c4ccccc4(nc2SCC(=O)Nc3ncc(cc3Cl)Cl)
- Standard InChI
- InChI=1S/C21H16Cl2N4OS/c1-13-6-8-15(9-7-13)27-18-5-3-2-4-17(18)25-21(27)29-12-19(28)26-20-16(23)10-14(22)11-24-20/h2-11H,12H2,1H3,(H,24,26,28)
- Stored Murcko scaffold
- n1ccccc1N[CH]CSc2nc3ccccc3n2-c4ccccc4
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.
- 24791879#34702
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.569
- 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 · 22404620