Molecule card · MolClass #9527
9853099
9853099: 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
- 9853099P.falciparum Sensitivity · compound_name
- MolClass ID
- 9527
- InChIKey
- Not recorded
- Canonical SMILES
- NC(N)=Nc7ccc8[nH]c1c(CC6(O)(C3Cc4ccc(O)c5OC1C6(CCN3(CC2CC2))(c45)))c8(c7)
- Standard InChI
- null
- Stored Murcko scaffold
- O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5Cc7c8ccccc8[nH]c7C14
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 00933#503
- LOPAC 00473#788
- 11957649#9671
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.552 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.338
- 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 · 9853099