Molecule card · MolClass #9600
824226
824226: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 824226P.falciparum Sensitivity · compound_name
- MolClass ID
- 9600
- InChIKey
- PWOMHJWLINZLEE-UDWIEESQSA-N
- Canonical SMILES
- Nc1ccc(cc1)c2nc3ccc(cc3([nH]2))c4nc5ccc(N)cc5([nH]4)
- Standard InChI
- InChI=1S/C20H14N6/c21-13-4-1-11(2-5-13)19-23-15-7-3-12(9-17(15)25-19)20-24-16-8-6-14(22)10-18(16)26-20/h1-10H,21-22H2/b20-12+
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1-c3ccc4nc([nH]c4c3)-c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.884
- 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.
P.falciparum Sensitivity
Dataset #8 · 824226
Xenopus Actin Polymerization
Dataset #12 · 1916635