Molecule card · MolClass #9612
445227
445227: 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
- 445227P.falciparum Sensitivity · compound_name
- MolClass ID
- 9612
- InChIKey
- UFSBFVZQJZMIOU-LZQZFOIKSA-N
- Canonical SMILES
- OCC2OC(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(F)C(O)C2(O)
- Standard InChI
- InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1
- Stored Murcko scaffold
- O(c1ccccc1)C2OCCCC2
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 00824#329
- Arbutin#2001
- HMDB03546#24105
- 22405500#37163
- 24816661#37846
- 24805126#43844
- [O-][N+](=O)c1ccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)cc1#152125
- OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O#155141
- OCc1ccccc1OC1OC(CO)C(O)C(O)C1O#155885
- OCC1OC(Oc2ccccc2C=O)C(O)C(O)C1O#156523
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 165.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.839
- 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 · 445227