Molecule card · MolClass #80665
S 04718
S 04718: 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
- S 04718Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80665
- InChIKey
- VRRJFOORURUTMG-FSJBWODESA-N
- Canonical SMILES
- O=C(NN=Cc1cc(cc(c1(O))Cl)Cl)c3ccccc3(Oc2ccccc2)
- Standard InChI
- InChI=1S/C20H14Cl2N2O3/c21-14-10-13(19(25)17(22)11-14)12-23-24-20(26)16-8-4-5-9-18(16)27-15-6-2-1-3-7-15/h1-12,25H,(H,24,26)/b23-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ccccc2Oc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.313
- 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 · S 04718