Molecule card · MolClass #66016
EN 00220
EN 00220: 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
- EN 00220Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 66016
- InChIKey
- RCYWWQPAOZXGFF-DUPDGBOPSA-N
- Canonical SMILES
- CC(C=Cc1ccccc1)=NOC(=O)c2ccccc2Cl
- Standard InChI
- InChI=1S/C17H14ClNO2/c1-13(11-12-14-7-3-2-4-8-14)19-21-17(20)15-9-5-6-10-16(15)18/h2-12H,1H3/b12-11+,19-13+
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=CC=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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.752 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.218
- 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 · EN 00220