Molecule card · MolClass #24364
2294-1243
2294-1243: 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
- 2294-1243Compound aggregation · compound_name
- MolClass ID
- 24364
- InChIKey
- WJEUDCYUAMGTIZ-PYCFMQQDSA-N
- Canonical SMILES
- COC(=O)c1cc(cc(c1)C(=O)OC)NN=C3C(=O)C=Cc2ccccc23
- Standard InChI
- InChI=1S/C20H16N2O5/c1-26-19(24)13-9-14(20(25)27-2)11-15(10-13)21-22-18-16-6-4-3-5-12(16)7-8-17(18)23/h3-11,21H,1-2H3/b22-18-
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2[CH]C=Cc3ccccc23
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.
- 5351632#9893
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.935
- 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.
Compound aggregation
Dataset #16 · 2294-1243