Molecule card · MolClass #24814
C226-1798
C226-1798: 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
- C226-1798Compound aggregation · compound_name
- MolClass ID
- 24814
- InChIKey
- VCFGDUWXFDGNLF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)c2cc(on2)c3ccco3
- Standard InChI
- InChI=1S/C15H12N2O3/c1-10-4-6-11(7-5-10)16-15(18)12-9-14(20-17-12)13-3-2-8-19-13/h2-9H,1H3,(H,16,18)
- Stored Murcko scaffold
- n1oc(cc1[CH]Nc2ccccc2)-c3occc3
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
- 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
- 68.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.723
- 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 · C226-1798