Molecule card · MolClass #9530
9818540
9818540: 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
- 9818540P.falciparum Sensitivity · compound_name
- MolClass ID
- 9530
- InChIKey
- Not recorded
- Canonical SMILES
- CN4C1CCC4(CC(C1)OC(=O)c3c[nH]c2ccccc23)
- Standard InChI
- null
- Stored Murcko scaffold
- O([CH]c1c[nH]c2ccccc12)C3CC4NC(CC4)C3
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 00556#1168
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.434
- 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 · 9818540