Molecule card · MolClass #81333
SEW 03587
SEW 03587: 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 03587Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81333
- InChIKey
- GGUQMHMUPHNHMQ-NXVVXOECSA-N
- Canonical SMILES
- N#Cc1ccc(cc1)OC(=C(C#N)c2ccccc2)C(F)(F)F
- Standard InChI
- InChI=1S/C17H9F3N2O/c18-17(19,20)16(15(11-22)13-4-2-1-3-5-13)23-14-8-6-12(10-21)7-9-14/h1-9H/b16-15-
- Stored Murcko scaffold
- O(C=Cc1ccccc1)c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.386
- 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 03587