Molecule card · MolClass #80713
SEW 05290
SEW 05290: 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 05290Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80713
- InChIKey
- Not recorded
- Canonical SMILES
- O=C4C(=O)N(CN2CCc1c3ccccc3([nH]c1C2C(F)(F)F))c5ccc(F)cc45
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc2c(c1)ccn2CN3Cc4[nH]c5ccccc5c4CC3
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
- 4
- 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
- 56.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.356
- 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 05290