Molecule card · MolClass #9420
11957712
11957712: 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
- 11957712P.falciparum Sensitivity · compound_name
- MolClass ID
- 9420
- InChIKey
- PGZRDDYTKFZSFR-KCZVDYSFSA-N
- Canonical SMILES
- CN(C(=O)Cc1ccccc1)C3CCC2(CCCO2)(CC3N4CCCC4)
- Standard InChI
- InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m1/s1
- Stored Murcko scaffold
- [N]([CH]Cc1ccccc1)C2CCC3(OCCC3)CC2N4CCCC4
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 01285#1122
- LOPAC 00482#1142
- 11957718#9417
- 46500381#33963
- CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1.CS(O)(=O)=O#153807
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.025
- 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 · 11957712