Molecule card · MolClass #80938
DSHS 00330
DSHS 00330: 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
- DSHS 00330Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80938
- InChIKey
- NHWRJSZLHORWDI-AUEPDCJTSA-N
- Canonical SMILES
- Cc3cc1ccccc1c(N=Cc2cc(cc(c2(O))Br)Br)c3(C#N)
- Standard InChI
- InChI=1S/C19H12Br2N2O/c1-11-6-12-4-2-3-5-15(12)18(16(11)9-22)23-10-13-7-14(20)8-17(21)19(13)24/h2-8,10,24H,1H3/b23-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2cccc3ccccc23
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.
- 1918392#13152
- 8004-2736#24452
- Cc1cc2ccccc2c(N=Cc2cc(Br)cc(Br)c2O)c1C#N#151793
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.119 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.992
- 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 · DSHS 00330