Molecule card · MolClass #80780
SPB 07119
SPB 07119: 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
- SPB 07119Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80780
- InChIKey
- ZAKRNKMZQWVQEU-UFWORHAWSA-N
- Canonical SMILES
- CC(=NNC(N)=S)c1ccc(cc1)Oc2c(cncc2Cl)Cl
- Standard InChI
- InChI=1S/C14H12Cl2N4OS/c1-8(19-20-14(17)22)9-2-4-10(5-3-9)21-13-11(15)6-18-7-12(13)16/h2-7H,1H3,(H3,17,20,22)/b19-8+
- Stored Murcko scaffold
- n1ccc(Oc2ccccc2)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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.989
- 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 · SPB 07119