Molecule card · MolClass #24815
C226-4061
C226-4061: 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
- C226-4061Compound aggregation · compound_name
- MolClass ID
- 24815
- InChIKey
- HXCIVOYCISEHOZ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc1c(CCc2c(noc12)C(=O)Nc3cccc(O)c3)c4
- Standard InChI
- InChI=1S/C19H16N2O4/c1-24-14-6-8-15-11(9-14)5-7-16-17(21-25-18(15)16)19(23)20-12-3-2-4-13(22)10-12/h2-4,6,8-10,22H,5,7H2,1H3,(H,20,23)
- Stored Murcko scaffold
- n1oc2-c3ccccc3CCc2c1[CH]Nc4ccccc4
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
- 3
- 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
- 84.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.285
- 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 · C226-4061