Molecule card · MolClass #17124
1129324
1129324: 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
- 17124
- InChIKey
- XKSNWPRSOHVHHN-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c(C)nc1cc(ccc12)S(=O)(=O)N3CCOCC3
- Standard InChI
- InChI=1S/C14H19N3O3S/c1-3-17-11(2)15-13-10-12(4-5-14(13)17)21(18,19)16-6-8-20-9-7-16/h4-5,10H,3,6-9H2,1-2H3
- Stored Murcko scaffold
- n1c[nH]c2ccc(SN3CCOCC3)cc12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.013
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1129324