Molecule card · MolClass #9539
6604769
6604769: 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
- 6604769P.falciparum Sensitivity · compound_name
- MolClass ID
- 9539
- InChIKey
- JMVIGOFRIJJUAW-HRFVKAFMSA-N
- Canonical SMILES
- OC(=O)C1CC(N1)C(O)=O
- Standard InChI
- InChI=1S/C5H7NO4/c7-4(8)2-1-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3-/m0/s1
- Stored Murcko scaffold
- N1CCC1
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 00646#15
- LOPAC 00337#57
- 2733517#9595
- 16486#9690
- 124432#11193
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 145.114 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.058
- 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 · 6604769