Molecule card · MolClass #80661
S 03463
S 03463: 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 03463Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80661
- InChIKey
- VUYRFIIFTJICNA-LKNRODPVSA-N
- Canonical SMILES
- c1ccc(cc1)C=NC(N=Cc2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C21H18N2/c1-4-10-18(11-5-1)16-22-21(20-14-8-3-9-15-20)23-17-19-12-6-2-7-13-19/h1-17,21H/b22-16+,23-17+
- Stored Murcko scaffold
- N(=Cc1ccccc1)C(N=Cc2ccccc2)c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.52
- 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 03463