Molecule card · MolClass #9411
11957728
11957728: 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
- 11957728P.falciparum Sensitivity · compound_name
- MolClass ID
- 9411
- InChIKey
- Not recorded
- Canonical SMILES
- C[N+]4(C)(C1CCC4(CC(C1)OC(=O)c3c[nH]c2ccccc23))
- Standard InChI
- null
- Stored Murcko scaffold
- O([CH]c1c[nH]c2ccccc12)C3CC4CCC(C3)[NH2+]4
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 01278#1185
- 56463210#30105
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.243
- 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 · 11957728