Molecule card · MolClass #9426
11957700
11957700: 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
- 11957700P.falciparum Sensitivity · compound_name
- MolClass ID
- 9426
- InChIKey
- ZDWNVUUXKGJQMT-PMACEKPBSA-N
- Canonical SMILES
- CCc3ccccc3(OCC(O)CNC1CCc2ccccc2(C1))
- Standard InChI
- InChI=1S/C21H27NO2/c1-2-16-7-5-6-10-21(16)24-15-20(23)14-22-19-12-11-17-8-3-4-9-18(17)13-19/h3-10,19-20,22-23H,2,11-15H2,1H3/t19-,20-/m0/s1
- Stored Murcko scaffold
- O(c1ccccc1)CCCNC2Cc3ccccc3CC2
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.678
- 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 · 11957700