Molecule card · MolClass #60202
KM 02231
KM 02231: 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
- KM 02231Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 60202
- InChIKey
- GSQPSOZFQZQETH-LICLKQGHSA-N
- Canonical SMILES
- Cn1cncc1S(=O)(=O)C(C#N)=Cc2ccccc2Sc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C19H14ClN3O2S2/c1-23-13-22-12-19(23)27(24,25)17(11-21)10-14-4-2-3-5-18(14)26-16-8-6-15(20)7-9-16/h2-10,12-13H,1H3/b17-10+
- Stored Murcko scaffold
- n1c[nH]c(SC=Cc2ccccc2Sc3ccccc3)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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.919 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.017
- 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 · KM 02231