Molecule card · MolClass #17324
2069139
2069139: 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
- 17324
- InChIKey
- PKTAGBYQBGMLAE-UHFFFAOYSA-N
- Canonical SMILES
- CSC1=NCCN1S(=O)(=O)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C10H11BrN2O2S2/c1-16-10-12-6-7-13(10)17(14,15)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
- Stored Murcko scaffold
- N1=CN(Sc2ccccc2)CC1
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.
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
- 83.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.175
- 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 · 2069139