Molecule card · MolClass #24596
0590-0380
0590-0380: 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
- 0590-0380Compound aggregation · compound_name
- MolClass ID
- 24596
- InChIKey
- QDVFUOGBDVZSPH-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)NC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C19H18N4O5S/c1-27-17-12-16(21-19(22-17)28-2)23-29(25,26)15-10-8-14(9-11-15)20-18(24)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,24)(H,21,22,23)
- Stored Murcko scaffold
- n1cnc(cc1)NSc2ccc(cc2)N[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.407
- 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 · 0590-0380