Molecule card · MolClass #9481
11957499
11957499: 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
- 11957499P.falciparum Sensitivity · compound_name
- MolClass ID
- 9481
- InChIKey
- Not recorded
- Canonical SMILES
- CNc5ccc4oc(CC1OC2(CCC1(C))(OC(C(C)CC2(C))C(C)C(=O)c3ccc[nH]3))nc4c5(C(O)=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c(oc2ccccc12)CC3OC4(OC(C[CH]c5ccc[nH]5)CCC4)CCC3
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 00347#271
- 26732633#26841
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 523.622 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.066
- 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 · 11957499