Molecule card · MolClass #59097
DFP 00003
DFP 00003: 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
- DFP 00003Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 59097
- InChIKey
- PKUQKRHBPUYYAW-LHHJGKSTSA-N
- Canonical SMILES
- O=[N+]([O-])c2cc(C=NNc1ccc(c(c1)Cl)Br)cs2
- Standard InChI
- InChI=1S/C11H7BrClN3O2S/c12-9-2-1-8(4-10(9)13)15-14-5-7-3-11(16(17)18)19-6-7/h1-6,15H/b14-5+
- Stored Murcko scaffold
- N(=Cc1cscc1)Nc2ccccc2
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
- 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
- 95.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.615 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.003
- 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 · DFP 00003