Molecule card · MolClass #65445
SEW 04443
SEW 04443: 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 04443Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 65445
- InChIKey
- LISLDGCWYOIVSJ-PTNGSMBKSA-N
- Canonical SMILES
- O=C2OC(=CC2(=Cc1ccccc1))c3ccccc3
- Standard InChI
- InChI=1S/C17H12O2/c18-17-15(11-13-7-3-1-4-8-13)12-16(19-17)14-9-5-2-6-10-14/h1-12H/b15-11-
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccccc2)C=C1c3ccccc3
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.
- 1946727#18338
- O=C1OC(c2ccccc2)=CC1=Cc1ccccc1#150875
- COc1cc(ccc1O)C=c1cc(oc1=O)c1ccc(Br)cc1#153538
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.229
- 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 04443