Molecule card · MolClass #80729
SEW 06561
SEW 06561: 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
- SEW 06561Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80729
- InChIKey
- RJYQBYOJNLFVLN-CPNJWEJPSA-N
- Canonical SMILES
- Cc1ccc(C)n1c2ccc(cc2)C=C4C(=O)Nc3ccccc34
- Standard InChI
- InChI=1S/C21H18N2O/c1-14-7-8-15(2)23(14)17-11-9-16(10-12-17)13-19-18-5-3-4-6-20(18)22-21(19)24/h3-13H,1-2H3,(H,22,24)/b19-13+
- Stored Murcko scaffold
- c1ccc2C([CH]Nc2c1)=Cc3ccc(cc3)-n4cccc4
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.
No other molecules currently have this stored scaffold.
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
- 34.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.24
- 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 · SEW 06561