Molecule card · MolClass #80717
SEW 05540
SEW 05540: 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 05540Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80717
- InChIKey
- ZIACMHDMPIRIEN-ATVHPVEESA-N
- Canonical SMILES
- O=C4Nc1ccccc1C4(=Cc2ccc(nc2)Oc3ccccc3)
- Standard InChI
- InChI=1S/C20H14N2O2/c23-20-17(16-8-4-5-9-18(16)22-20)12-14-10-11-19(21-13-14)24-15-6-2-1-3-7-15/h1-13H,(H,22,23)/b17-12-
- Stored Murcko scaffold
- n1cc(ccc1Oc2ccccc2)C=C3[CH]Nc4ccccc34
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.058
- 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 05540