Molecule card · MolClass #80565
MWP 00898
MWP 00898: 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
- MWP 00898Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80565
- InChIKey
- GSTULNGHGHFFKQ-AQTBWJFISA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)Cl)ON=C2CCCc3occc23
- Standard InChI
- InChI=1S/C15H13ClN2O3/c16-10-3-1-4-11(9-10)17-15(19)21-18-13-5-2-6-14-12(13)7-8-20-14/h1,3-4,7-9H,2,5-6H2,(H,17,19)/b18-13-
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=C2c3ccoc3CCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.729 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.397
- 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 · MWP 00898