Molecule card · MolClass #23443
ZINC00197698
ZINC00197698: 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
- ZINC00197698Metabolite Likeness · compound_name
- MolClass ID
- 23443
- InChIKey
- GSFWNYXUHRKUPD-GOSISDBHSA-N
- Canonical SMILES
- CCOc1ccc(cc1)c2nc(cs2)C3COc4ccccc4(O3)
- Standard InChI
- InChI=1S/C19H17NO3S/c1-2-21-14-9-7-13(8-10-14)19-20-15(12-24-19)18-11-22-16-5-3-4-6-17(16)23-18/h3-10,12,18H,2,11H2,1H3/t18-/m1/s1
- Stored Murcko scaffold
- n1c(scc1C2Oc3ccccc3OC2)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.994
- 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.
Metabolite Likeness
Dataset #15 · ZINC00197698