Molecule card · MolClass #51087
17410469
17410469: 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
- 17410469Mitochondrial Fusion · compound_name
- MolClass ID
- 51087
- InChIKey
- WTRXEPZLZIHAFM-UHFFFAOYSA-N
- Canonical SMILES
- CSCc1cc(nc(n1)SCc2ccc(c(c2)Cl)Cl)N3CCOCC3
- Standard InChI
- InChI=1S/C17H19Cl2N3OS2/c1-24-11-13-9-16(22-4-6-23-7-5-22)21-17(20-13)25-10-12-2-3-14(18)15(19)8-12/h2-3,8-9H,4-7,10-11H2,1H3
- Stored Murcko scaffold
- n1ccc(nc1SCc2ccccc2)N3CCOCC3
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.
- 17410953#51030
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.729
- 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 · 17410469