Molecule card · MolClass #9643
133012
133012: 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
- 133012P.falciparum Sensitivity · compound_name
- MolClass ID
- 9643
- InChIKey
- Not recorded
- Canonical SMILES
- CCCN3C(=O)c1[nH]c(nc1N(CCCOC(=O)c2ccc(cc2)S(=O)(=O)F)C3(=O))C4CCCC4
- Standard InChI
- null
- Stored Murcko scaffold
- [N]1[CH]c2[nH]c(nc2N([CH]1)CCCO[CH]c3ccccc3)C4CCCC4
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 00920#454
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 506.549 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.807
- 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 · 133012