Molecule card · MolClass #9496
11953777
11953777: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 11953777P.falciparum Sensitivity · compound_name56463620Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 9496
- InChIKey
- OQEBIHBLFRADNM-UOWFLXDJSA-N
- Canonical SMILES
- OCC1NCC(O)C1(O)
- Standard InChI
- InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m1/s1
- Stored Murcko scaffold
- N1CCCC1
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 00823#320
- LOPAC 00365#328
- LOPAC 00371#594
- 4399-80-8#2979
- NOCAS_M153#3002
- 56222-35-6#3066
- 123-75-1#3133
- 173106-65-5#5352
- 2154-68-9#6632
- 930-55-2#8459
- 24867492#9375
- 10255#9691
- HMDB00725#23956
- HMDB02113#24040
- HMDB05764#24164
- 14719311#38180
- 24809030#39565
- 24806070#39653
- 7975283#40608
- 17505070#41527
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 133.146 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.686
- 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 · 11953777
Antifungal Pump Inhibitors
Dataset #18 · 56463620