Molecule card · MolClass #9428
11957691
11957691: 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
- 11957691P.falciparum Sensitivity · compound_name
- MolClass ID
- 9428
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)CC(NP(=O)([O-])OC1OC(C)C(O)C(O)C1(O))C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)[O-]
- Standard InChI
- null
- Stored Murcko scaffold
- O(PNC[CH]NCCc1c[nH]c2ccccc21)C3OCCCC3
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 01190#1012
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 226.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 541.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.382
- 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 · 11957691