Molecule card · MolClass #16784
3120212
3120212: 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
- 16784
- InChIKey
- ADWYTHQRWYQHEP-UHFFFAOYSA-N
- Canonical SMILES
- CCNc1c(nc(s1)S(=O)(=O)CC)S(=O)(=O)c2ccc(C)cc2
- Standard InChI
- InChI=1S/C14H18N2O4S3/c1-4-15-12-13(16-14(21-12)22(17,18)5-2)23(19,20)11-8-6-10(3)7-9-11/h6-9,15H,4-5H2,1-3H3
- Stored Murcko scaffold
- n1cscc1Sc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.694
- 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 · 3120212