Molecule card · MolClass #17931
1925789
1925789: 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
- MolClass ID
- 17931
- InChIKey
- WNEAMOAWZJRHDK-YFHOEESVSA-N
- Canonical SMILES
- COC(=O)C2=C(C)NC(=Cc1cccc(OC)c1(O))C2(=O)
- Standard InChI
- InChI=1S/C15H15NO5/c1-8-12(15(19)21-3)14(18)10(16-8)7-9-5-4-6-11(20-2)13(9)17/h4-7,16-17H,1-3H3/b10-7-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]C=CN2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.625
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1925789