Molecule card · MolClass #24598
0663-0307
0663-0307: 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
- 0663-0307Compound aggregation · compound_name
- MolClass ID
- 24598
- InChIKey
- AHFJTITWRQMIEK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4
- Standard InChI
- InChI=1S/C20H19N3O4S2/c24-19(22-20-21-18(14-28-20)15-4-2-1-3-5-15)16-6-8-17(9-7-16)29(25,26)23-10-12-27-13-11-23/h1-9,14H,10-13H2,(H,21,22,24)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]c3ccc(SN4CCOCC4)cc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 125.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.517
- 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 · 0663-0307