Molecule card · MolClass #9468
11957546
11957546: 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
- 11957546P.falciparum Sensitivity · compound_name
- MolClass ID
- 9468
- InChIKey
- KQYRMZUHUNAFOD-ORAYPTAESA-N
- Canonical SMILES
- CC(Cc1ccc(C=O)cc1)NCC(O)c2ccc(O)c(c2)NCO
- Standard InChI
- InChI=1S/C19H24N2O4/c1-13(8-14-2-4-15(11-22)5-3-14)20-10-19(25)16-6-7-18(24)17(9-16)21-12-23/h2-7,9,11,13,19-21,23-25H,8,10,12H2,1H3/t13-,19+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CCNCCc2ccccc2
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 00102#156
- LOPAC 00926#446
- LOPAC 00907#490
- LOPAC 01181#962
- LOPAC 01196#1033
- LOPAC 00162#1136
- Ritodrine hydrochloride#1672
- 3040551#9591
- 71754#9663
- 2436#9726
- Arformoterol#81835
- Cl.COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC#153657
- Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1#153948
- Cl.CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1#154054
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.049
- 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 · 11957546