Molecule card · MolClass #18062
1967885
1967885: 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
- 18062
- InChIKey
- PUXNYNBMISNTGK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N1CCN(CC1)S(=O)(=O)c2cc(c(Cl)s2)Br
- Standard InChI
- InChI=1S/C11H16BrClN2O2S2/c1-8(2)14-3-5-15(6-4-14)19(16,17)10-7-9(12)11(13)18-10/h7-8H,3-6H2,1-2H3
- Stored Murcko scaffold
- s1cccc1SN2CCNCC2
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
- 77.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.746 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.686
- 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 · 1967885