Molecule card · MolClass #24329
0712-0077
0712-0077: 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
- 0712-0077Compound aggregation · compound_name
- MolClass ID
- 24329
- InChIKey
- JMWJUEZRVSYARP-ZVHZXABRSA-N
- Canonical SMILES
- Oc5ccccc5(C=NNc3nnc4c1ccccc1n(Cc2ccccc2)c4(n3))
- Standard InChI
- InChI=1S/C23H18N6O/c30-20-13-7-4-10-17(20)14-24-27-23-25-22-21(26-28-23)18-11-5-6-12-19(18)29(22)15-16-8-2-1-3-9-16/h1-14,30H,15H2,(H,25,27,28)/b24-14+
- Stored Murcko scaffold
- n1nc2c(nc1NN=Cc3ccccc3)n(c4ccccc24)Cc5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.88
- 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 · 0712-0077