Molecule card · MolClass #9671
11957649
11957649: 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
- 11957649P.falciparum Sensitivity · compound_name
- MolClass ID
- 9671
- InChIKey
- Not recorded
- Canonical SMILES
- Oc1ccc2CC5N(CCC36(C(Oc1c23)c7[nH]c4ccccc4c7(CC56(O))))CC8CC8
- Standard InChI
- null
- Stored Murcko scaffold
- O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5Cc7c8ccccc8[nH]c7C14
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 00933#503
- LOPAC 00473#788
- 9853099#9527
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.754
- 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 · 11957649