Molecule card · MolClass #24844
C723-0121
C723-0121: 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
- C723-0121Compound aggregation · compound_name
- MolClass ID
- 24844
- InChIKey
- UPOQECPCHZGGDO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)NC(=O)C3=CC=CN(OCc2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C21H18N2O5/c1-27-21(26)16-9-11-17(12-10-16)22-19(24)18-8-5-13-23(20(18)25)28-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,22,24)
- Stored Murcko scaffold
- O(N1C=CC=C([CH]Nc2ccccc2)[CH]1)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.473
- 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 · C723-0121