Molecule card · MolClass #13535
1921201
1921201: 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
- 13535
- InChIKey
- HTTZIOZJNJTRKO-OQLLNIDSSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C=NNc2ccc(cc2)S(=O)(=O)O
- Standard InChI
- InChI=1S/C14H14N2O5S/c1-21-14-8-10(2-7-13(14)17)9-15-16-11-3-5-12(6-4-11)22(18,19)20/h2-9,16-17H,1H3,(H,18,19,20)/b15-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.226
- 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 · 1921201