Molecule card · MolClass #17633
1909403
1909403: 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
- 17633
- InChIKey
- DNPPDKIBYATNPB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(cc(n1)Sc2ccccc2Cl)CS(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C18H15ClN2O2S2/c1-13-20-14(12-25(22,23)15-7-3-2-4-8-15)11-18(21-13)24-17-10-6-5-9-16(17)19/h2-11H,12H2,1H3
- Stored Murcko scaffold
- n1cnc(cc1Sc2ccccc2)CSc3ccccc3
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.
- 17402579#33341
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.91 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.561
- 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 · 1909403