Molecule card · MolClass #24415
4676-1076
4676-1076: 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
- 4676-1076Compound aggregation · compound_name
- MolClass ID
- 24415
- InChIKey
- ADSTUSPWWHPJQL-YBFXNURJSA-N
- Canonical SMILES
- Oc3ccc1ccccc1c3(C=NS(=O)(=O)c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C17H12ClNO3S/c18-13-6-8-14(9-7-13)23(21,22)19-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,20H/b19-11+
- Stored Murcko scaffold
- N(Sc1ccccc1)=Cc2cccc3ccccc23
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.802 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.621
- 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 · 4676-1076