Molecule card · MolClass #13188
1305568
1305568: 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
- MolClass ID
- 13188
- InChIKey
- TYQBRFFEXWRFFI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)c2ccc(cc2)Oc3cccc(N)c3
- Standard InChI
- InChI=1S/C19H17NO3S/c1-14-5-9-18(10-6-14)24(21,22)19-11-7-16(8-12-19)23-17-4-2-3-15(20)13-17/h2-13H,20H2,1H3
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(Sc3ccccc3)cc2
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
- 3
- 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
- 77.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.159
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1305568