Molecule card · MolClass #24854
K405-0007
K405-0007: 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
- K405-0007Compound aggregation · compound_name
- MolClass ID
- 24854
- InChIKey
- QNMYHGBXBAHNLU-UHFFFAOYSA-N
- Canonical SMILES
- COCCNc1ncnc3c1c(cn3(c2ccccc2))c4ccccc4
- Standard InChI
- InChI=1S/C21H20N4O/c1-26-13-12-22-20-19-18(16-8-4-2-5-9-16)14-25(21(19)24-15-23-20)17-10-6-3-7-11-17/h2-11,14-15H,12-13H2,1H3,(H,22,23,24)
- Stored Murcko scaffold
- n1cnc2c(c1)c(cn2-c3ccccc3)-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.
- 1601331#16235
- 1383366#16867
- 17514542#50384
- OCCCNc1ncnc2n(cc(c3ccccc3)c12)c1ccc(Br)cc1#151705
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.522
- 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 · K405-0007