Molecule card · MolClass #61333
CD 10146
CD 10146: 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
- CD 10146Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 61333
- InChIKey
- ODSUJINGNUMGTB-GXDHUFHOSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)Cl)ON=C2CCSC2
- Standard InChI
- InChI=1S/C11H11ClN2O2S/c12-8-1-3-9(4-2-8)13-11(15)16-14-10-5-6-17-7-10/h1-4H,5-7H2,(H,13,15)/b14-10+
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=C2CSCC2
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.
- O=C(Nc1ccc(Cl)cc1)ON=C1CCSC1#151785
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.737 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.784
- 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 · CD 10146