Molecule card · MolClass #9563
5353940
5353940: 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
- 5353940P.falciparum Sensitivity · compound_name
- MolClass ID
- 9563
- InChIKey
- NJNKPVPFGLGHPA-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(C=C1)=C3NC(c2ccncc2)=C(N3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,23-24H
- Stored Murcko scaffold
- n1ccc(cc1)C=2NC(NC2c3ccccc3)=C4C=C[CH]C=C4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.083
- 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 · 5353940