Molecule card · MolClass #24813
C226-1132
C226-1132: 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
- C226-1132Compound aggregation · compound_name
- MolClass ID
- 24813
- InChIKey
- WVHLIDGUXCSGPI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c2cc(no2)C(=O)Nc4c(C)nn(Cc3ccccc3)c4(C)
- Standard InChI
- InChI=1S/C24H24N4O4/c1-15-23(16(2)28(26-15)14-17-8-6-5-7-9-17)25-24(29)19-13-21(32-27-19)18-10-11-20(30-3)22(12-18)31-4/h5-13H,14H2,1-4H3,(H,25,29)
- Stored Murcko scaffold
- n1oc(cc1[CH]Nc2cnn(c2)Cc3ccccc3)-c4ccccc4
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.
- 4241990#52202
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 91.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.175
- 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 · C226-1132