Molecule card · MolClass #9464
11957556
11957556: 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
- 11957556P.falciparum Sensitivity · compound_name
- MolClass ID
- 9464
- InChIKey
- Not recorded
- Canonical SMILES
- COc3[nH]c1ccc(F)cc1c3(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)
- Standard InChI
- null
- Stored Murcko scaffold
- O([CH]c1c[nH]c2ccccc12)CC3CCNCC3
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 00769#238
- LOPAC 01335#521
- 46500387#34223
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.825
- 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 · 11957556