Molecule card · MolClass #52571
22415462
22415462: 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
- 22415462Mitochondrial Fusion · compound_name
- MolClass ID
- 52571
- InChIKey
- QDZYWFQEOAHJRB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)cc(c1)NC(NCCSc2ccc(cc2)Cl)=S
- Standard InChI
- InChI=1S/C17H19ClN2S2/c1-12-9-13(2)11-15(10-12)20-17(21)19-7-8-22-16-5-3-14(18)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H2,19,20,21)
- Stored Murcko scaffold
- S(c1ccccc1)CCN[CH]Nc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.932 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.676
- 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 · 22415462