Molecule card · MolClass #9580
5310956
5310956: 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
- 5310956P.falciparum Sensitivity · compound_name
- MolClass ID
- 9580
- InChIKey
- GZOVEPYOCJWRFC-HZLVTQRSSA-N
- Canonical SMILES
- NC(C(O)=O)C1CC1(C(O)=O)
- Standard InChI
- InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3-,4-/m0/s1
- Stored Murcko scaffold
- C1CC1
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 00644#41
- LOPAC 00816#327
- 97-41-6#4189
- 10453-89-1#6847
- Cyclopropane#9106
- HMDB03023#24305
- 49732002#29186
- 24821298#29855
- Cl.NC1(CC1)C(O)=O#151980
- CC(C)=CC1C(CO)C1(C)C#155695
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 159.14 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -3.457
- 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 · 5310956