Molecule card · MolClass #9707
5722
5722: 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
- 5722P.falciparum Sensitivity · compound_name
- MolClass ID
- 9707
- InChIKey
- REZGGXNDEMKIQB-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc3ccccc3(C1=NC(=O)C2=NNNC2(=N1))
- Standard InChI
- InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
- Stored Murcko scaffold
- n1cc2=NNNc2nc1-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.685
- 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 · 5722