Molecule card · MolClass #9752
11957578
11957578: 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
- 11957578P.falciparum Sensitivity · compound_name
- MolClass ID
- 9752
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)c4cc(F)cc3CCC(CCN(C)CCCc1[nH]c2ccccc2(n1))(Cc34)OC(=O)C5CC5
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1CCCNCCC3(O[CH]C4CC4)Cc5ccccc5CC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 491.641 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.858
- 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 · 11957578