Molecule card · MolClass #9568
5329098
5329098: 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
- 5329098P.falciparum Sensitivity · compound_name
- MolClass ID
- 9568
- InChIKey
- Not recorded
- Canonical SMILES
- Cc3cc(C)c(C=C2C(=O)Nc1ccccc12)[nH]3
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc2C([CH]Nc2c1)=Cc3ccc[nH]3
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 01106#1029
- 5800609#9825
- 103175695#25429
- 103175684#25430
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.328
- 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 · 5329098