Molecule card · MolClass #24766
8005-9141
8005-9141: 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
- 8005-9141Compound aggregation · compound_name
- MolClass ID
- 24766
- InChIKey
- CIDQNWQQIVOEPX-RGEXLXHISA-N
- Canonical SMILES
- CCOC(=O)C3=C(C)N(c1ccccc1)C(=O)C3(=Cc2ccc(cc2)OC)
- Standard InChI
- InChI=1S/C22H21NO4/c1-4-27-22(25)20-15(2)23(17-8-6-5-7-9-17)21(24)19(20)14-16-10-12-18(26-3)13-11-16/h5-14H,4H2,1-3H3/b19-14-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2C=CN([CH]2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.881
- 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 · 8005-9141