Molecule card · MolClass #9644
132837
132837: 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
- 132837P.falciparum Sensitivity · compound_name
- MolClass ID
- 9644
- InChIKey
- Not recorded
- Canonical SMILES
- CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F
- Standard InChI
- null
- Stored Murcko scaffold
- O([CH]CCc1c[nH]c2ccccc21)Cc3ccccc3
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 00017#52
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.052
- 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 · 132837