Molecule card · MolClass #48351
22402139
22402139: 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
- 22402139Mitochondrial Fusion · compound_name
- MolClass ID
- 48351
- InChIKey
- DEVCPJJPBHURQL-UHFFFAOYSA-N
- Canonical SMILES
- O=S3(=O)(CC4N=C(N(Cc1c(F)cccc1Cl)c2ccccc2(F))SC4(C3))
- Standard InChI
- InChI=1S/C18H15ClF2N2O2S2/c19-12-4-3-6-13(20)11(12)8-23(16-7-2-1-5-14(16)21)18-22-15-9-27(24,25)10-17(15)26-18/h1-7,15,17H,8-10H2
- Stored Murcko scaffold
- N1=C(SC2CSCC12)N(c3ccccc3)Cc4ccccc4
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.
- 3121009#18231
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.906 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.721
- 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 · 22402139