Molecule card · MolClass #9711
4712
4712: 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
- 4712P.falciparum Sensitivity · compound_name
- MolClass ID
- 9711
- InChIKey
- Not recorded
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)c3[nH]c(c2ccncc2)c(n3)c4ccc(F)cc4
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc(cc1)-c2[nH]c(nc2-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 84.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.933
- 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 · 4712