Molecule card · MolClass #24506
1927-7776
1927-7776: 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
- 1927-7776Compound aggregation · compound_name
- MolClass ID
- 24506
- InChIKey
- Not recorded
- Canonical SMILES
- COc4cc(C=NNc1nnc3c(n1)[nH]c2ccc(C)cc23)cc(OC)c4(O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc2c(nc1NN=Cc3ccccc3)[nH]c4ccccc24
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.
- 47201962#27264
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.865
- 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 · 1927-7776