Molecule card · MolClass #17253
3123277
3123277: 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
- 17253
- InChIKey
- ATQNBPSHYLXBCS-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)S(=O)(=O)C2CC(CNC2(N))Br
- Standard InChI
- InChI=1S/C11H16BrN3O2S/c1-8-2-4-15(5-3-8)18(16,17)10-6-9(12)7-14-11(10)13/h6-8H,2-5H2,1H3,(H2,13,14)
- Stored Murcko scaffold
- n1cccc(SN2CCCCC2)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.429
- 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 · 3123277