Molecule card · MolClass #59221
S 03777
S 03777: 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 03777Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 59221
- InChIKey
- PTZNNSQNWBJDFK-GZTJUZNOSA-N
- Canonical SMILES
- CC(=NCc1ccc2OCOc2(c1))c3ccccc3(O)
- Standard InChI
- InChI=1S/C16H15NO3/c1-11(13-4-2-3-5-14(13)18)17-9-12-6-7-15-16(8-12)20-10-19-15/h2-8,18H,9-10H2,1H3/b17-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Cc2ccc3OCOc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.554
- 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 03777