Molecule card · MolClass #24839
C638-0021
C638-0021: 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
- C638-0021Compound aggregation · compound_name
- MolClass ID
- 24839
- InChIKey
- NMWJWRPYCYKMQT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)c2cn3cccnc3(n2))c4ccccc4
- Standard InChI
- InChI=1S/C19H14N4O/c24-18(14-6-2-1-3-7-14)21-16-9-4-8-15(12-16)17-13-23-11-5-10-20-19(23)22-17/h1-13H,(H,21,24)
- Stored Murcko scaffold
- n1cccn2cc(nc12)-c3cccc(c3)N[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.267
- 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 · C638-0021