Molecule card · MolClass #9682
40958
40958: 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
- 40958P.falciparum Sensitivity · compound_name
- MolClass ID
- 9682
- InChIKey
- QYIYFLOTGYLRGG-WUMONGPASA-N
- Canonical SMILES
- NC(C(=O)NC1C(=O)N2C(C(O)=O)=C(CSC12)Cl)c3ccccc3
- Standard InChI
- InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9?,10-,14-/m1/s1
- Stored Murcko scaffold
- S1CC=CN2[CH]C(N[CH]Cc3ccccc3)C12
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 00774#548
- LOPAC 00789#1143
- Cephalexin monohydrate#1663
- Cefaclor#1687
- Cefadroxil#1769
- 194216#9628
- 103699053#25368
- 89854521#31725
- O.CC1CSC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C=1C(O)=O#155367
- O.NC(C(=O)NC1C2SCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1#155382
- CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(O)=O#155440
- CC=CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(O)=O#156126
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.809 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.37
- 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 · 40958