Molecule card · MolClass #15806
1605572
1605572: 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
- 15806
- InChIKey
- MWCPLOLZTBLQDC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)S(=O)(=O)c1cnc2c(cnn2(c1(N)))S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C16H18N4O4S2/c1-16(2,3)26(23,24)12-9-18-15-13(10-19-20(15)14(12)17)25(21,22)11-7-5-4-6-8-11/h4-10H,17H2,1-3H3
- Stored Murcko scaffold
- n1cccn2ncc(Sc3ccccc3)c12
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.
- 24824387#33855
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.099
- 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 · 1605572