Molecule card · MolClass #9392
23675312
23675312: 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
- 23675312P.falciparum Sensitivity · compound_name
- MolClass ID
- 9392
- InChIKey
- UQLLWWBDSUHNEB-CZUORRHYSA-M
- Canonical SMILES
- CC(=O)OCC=2CSC3C(NC(=O)CSc1ccncc1)C(=O)N3(C=2(C(=O)[O-]))
- Standard InChI
- InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1
- Stored Murcko scaffold
- n1ccc(SC[CH]NC2[CH]N3C=CCSC32)cc1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 179.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.566
- 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 · 23675312