Molecule card · MolClass #24361
2237-0104
2237-0104: 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
- 2237-0104Compound aggregation · compound_name
- MolClass ID
- 24361
- InChIKey
- DZNYTDXGONBDMW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)c3nnc(NC(=O)c2cccs2)s3
- Standard InChI
- InChI=1S/C17H17N3OS2/c1-17(2,3)12-8-6-11(7-9-12)15-19-20-16(23-15)18-14(21)13-5-4-10-22-13/h4-10H,1-3H3,(H,18,20,21)
- Stored Murcko scaffold
- n1nc(sc1N[CH]c2sccc2)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.096
- 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 · 2237-0104