Molecule card · MolClass #23728
ZINC04108976
ZINC04108976: 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
- ZINC04108976Metabolite Likeness · compound_name
- MolClass ID
- 23728
- InChIKey
- BTWYHYSOUNFBPM-UHFFFAOYSA-N
- Canonical SMILES
- C#CC1(CCCCC1)NS(=O)(=O)c2ccc(C)cc2
- Standard InChI
- InChI=1S/C15H19NO2S/c1-3-15(11-5-4-6-12-15)16-19(17,18)14-9-7-13(2)8-10-14/h1,7-10,16H,4-6,11-12H2,2H3
- Stored Murcko scaffold
- S(NC1CCCCC1)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.
- 80-30-8#4556
- ZINC12420573#23883
- 24782783#49786
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.157
- 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 · ZINC04108976