Molecule card · MolClass #62020
CD 02761
CD 02761: 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 02761Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 62020
- InChIKey
- FQOWGRDYETTXQY-UHFFFAOYSA-N
- Canonical SMILES
- [Cl-].NC(=[N+])SCc1nc(no1)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C10H9ClN4OS.ClH/c11-7-3-1-6(2-4-7)9-14-8(16-15-9)5-17-10(12)13;/h1-4H,5H2,(H3,12,13);1H
- Stored Murcko scaffold
- n1ocnc1-c2ccccc2
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.
- Oxalamine citrate salt#1363
- 1987743#15254
- 3043026#15586
- 843610#27909
- 852003#47527
- 24794178#49561
- SPB 00514#63678
- [ClH-].NC(=[NH2+])SCc1onc(n1)c1ccc(Cl)cc1#150786
- CCN(CC)CCc1onc(n1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#155122
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.608
- 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 02761