Molecule card · MolClass #9569
5328772
5328772: 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
- 5328772P.falciparum Sensitivity · compound_name
- MolClass ID
- 9569
- InChIKey
- UMGQVUWXNOJOSJ-KMHUVPDISA-N
- Canonical SMILES
- CC(NC(=O)C(C#N)=Cc1ccc(O)c(O)c1)c2ccccc2
- Standard InChI
- InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]NCc2ccccc2
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.
- LOPAC 01243#1084
- LOPAC 01250#1095
- 5328769#9570
- 17433814#35135
- Oc1ccc(cc1O)C=C(C#N)C(=O)NCc1ccccc1#154085
- CC(NC(=O)C(=Cc1ccc(O)c(O)c1)C#N)c1ccccc1#154088
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.925
- 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 · 5328772