Molecule card · MolClass #9477
11957520
11957520: 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
- 11957520P.falciparum Sensitivity · compound_name
- MolClass ID
- 9477
- InChIKey
- Not recorded
- Canonical SMILES
- OCC1OC(C(O)C1(O))c2[nH]c3cc(c(cc3(n2))Cl)Cl
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C3OCCC3
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 00825#338
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.141 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.014
- 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 · 11957520