Molecule card · MolClass #81271
S 10775
S 10775: 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
- Imported compound names
- S 10775Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81271
- InChIKey
- HFKHRPZOEUWBPV-OWOJBTEDSA-N
- Canonical SMILES
- O=[N+]([O-])C=Cc1cc(cs1)Br
- Standard InChI
- InChI=1S/C6H4BrNO2S/c7-5-3-6(11-4-5)1-2-8(9)10/h1-4H/b2-1+
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.071 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.002
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 10775