Molecule card · MolClass #12861
1916148
1916148: 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
- 12861
- InChIKey
- QWGSGGGAPPUAQJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(c1(OC))S(=O)(=O)O)C2NCCCC2(O)
- Standard InChI
- InChI=1S/C13H13NO6S/c1-19-10-6-8(12-9(15)4-3-5-14-12)7-11(13(10)20-2)21(16,17)18/h3-7,15H,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- n1ccccc1-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.735
- 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 · 1916148