Molecule card · MolClass #23710
ZINC18031452
ZINC18031452: 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
- ZINC18031452Metabolite Likeness · compound_name
- MolClass ID
- 23710
- InChIKey
- YEYXKDFILMWYNH-UHFFFAOYSA-N
- Canonical SMILES
- CSC(Nn1cnnc1)=NS(=O)(=O)c2cccs2
- Standard InChI
- InChI=1S/C8H9N5O2S3/c1-16-8(11-13-5-9-10-6-13)12-18(14,15)7-3-2-4-17-7/h2-6H,1H3,(H,11,12)
- Stored Murcko scaffold
- n1ncn(c1)NC=NSc2sccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.513
- 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 · ZINC18031452