Molecule card · MolClass #24581
K410-0589
K410-0589: 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
- K410-0589Compound aggregation · compound_name
- MolClass ID
- 24581
- InChIKey
- ZKVFHWPOEAMRNM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2c3CS(=O)(=O)Cc3(nn2(c1ccc(F)cc1)))c4cc(ccc4Cl)Cl
- Standard InChI
- InChI=1S/C18H12Cl2FN3O3S/c19-10-1-6-15(20)13(7-10)18(25)22-17-14-8-28(26,27)9-16(14)23-24(17)12-4-2-11(21)3-5-12/h1-7H,8-9H2,(H,22,25)
- Stored Murcko scaffold
- n1c2c(c(N[CH]c3ccccc3)n1-c4ccccc4)CSC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.877
- 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.
Compound aggregation
Dataset #16 · K410-0589