Molecule card · MolClass #24469
8008-3055
8008-3055: 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
- 8008-3055Compound aggregation · compound_name
- MolClass ID
- 24469
- InChIKey
- WXDOHQIHQAFQJH-YZSQISJMSA-N
- Canonical SMILES
- c1ccc(cc1)COc2ccc(cc2)C=NNc3nnnn3c5cccc4ccccc45
- Standard InChI
- InChI=1S/C25H20N6O/c1-2-7-20(8-3-1)18-32-22-15-13-19(14-16-22)17-26-27-25-28-29-30-31(25)24-12-6-10-21-9-4-5-11-23(21)24/h1-17H,18H2,(H,27,28,30)/b26-17+
- Stored Murcko scaffold
- n1nc(NN=Cc2ccc(OCc3ccccc3)cc2)n(n1)-c4cccc5ccccc54
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.478
- 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 · 8008-3055