Molecule card · MolClass #17889
1347453
1347453: 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
- 17889
- InChIKey
- NGJHWKDTWHKGSL-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(NCC1CCCO1)c3ccc(c2ccccc23)Br
- Standard InChI
- InChI=1S/C15H16BrNO3S/c16-14-7-8-15(13-6-2-1-5-12(13)14)21(18,19)17-10-11-4-3-9-20-11/h1-2,5-8,11,17H,3-4,9-10H2
- Stored Murcko scaffold
- O1CCCC1CNSc2cccc3ccccc23
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.449
- 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 · 1347453