Molecule card · MolClass #59222
S 04777
S 04777: 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
- S 04777Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 59222
- InChIKey
- XCUJGLTVYMOHQD-LHHJGKSTSA-N
- Canonical SMILES
- Cc2cc(N=Cc1cc(cc(c1(O))Cl)Cl)no2
- Standard InChI
- InChI=1S/C11H8Cl2N2O2/c1-6-2-10(15-17-6)14-5-7-3-8(12)4-9(13)11(7)16/h2-5,16H,1H3/b14-5+
- Stored Murcko scaffold
- n1occc1N=Cc2ccccc2
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.
- 4243633#27887
- 7977070#51950
- Cc1cc(N=Cc2cc(Cl)cc(Cl)c2O)no1#150859
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.1 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.497
- 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 · S 04777