Molecule card · MolClass #9493
11957448
11957448: 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
- 11957448P.falciparum Sensitivity · compound_name
- MolClass ID
- 9493
- InChIKey
- Not recorded
- Canonical SMILES
- c1ccc(cc1)CN(Cc2[nH]ccn2)c3ccccc3
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc[nH]c1CN(c2ccccc2)Cc3ccccc3
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 00101#92
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.601
- 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 · 11957448