Molecule card · MolClass #23492
ZINC12794813
ZINC12794813: 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
- ZINC12794813Metabolite Likeness · compound_name
- MolClass ID
- 23492
- InChIKey
- DTPGYVBZRUWLOK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Oc2ccc(cc2)OS(=O)(=O)c3c(C)noc3(C)
- Standard InChI
- InChI=1S/C18H17NO5S/c1-12-4-6-15(7-5-12)22-16-8-10-17(11-9-16)24-25(20,21)18-13(2)19-23-14(18)3/h4-11H,1-3H3
- Stored Murcko scaffold
- n1occ(SOc2ccc(Oc3ccccc3)cc2)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.162
- 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 · ZINC12794813