Molecule card · MolClass #24968
C226-2904
C226-2904: 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
- C226-2904Compound aggregation · compound_name
- MolClass ID
- 24968
- InChIKey
- QIPPYFUGRUIUPT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1cc(no1)C(=O)Nc2c(cccc2Cl)Cl
- Standard InChI
- InChI=1S/C13H12Cl2N2O2/c1-7(2)11-6-10(17-19-11)13(18)16-12-8(14)4-3-5-9(12)15/h3-7H,1-2H3,(H,16,18)
- Stored Murcko scaffold
- n1occc1[CH]Nc2ccccc2
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.
- 7966913#45979
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
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.659
- 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 · C226-2904