Molecule card · MolClass #9701
6076
6076: 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
- 6076P.falciparum Sensitivity · compound_name
- MolClass ID
- 9701
- InChIKey
- IVOMOUWHDPKRLL-KQYNXXCUSA-N
- Canonical SMILES
- Nc4ncnc1c4(ncn1C2OC3COP(O)(=O)OC3(C2(O)))
- Standard InChI
- InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OC4COPOC4C3)c1
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 00694#53
- LOPAC 00406#100
- LOPAC 00415#143
- (-)-Adenosine 3',5'-cyclic monophosphate#1913
- 362-74-3#4131
- 362-74-3#9012
- 24867477#9365
- 3103965#11956
- 247#14661
- 3001899#14896
- 46500366#25579
- 26732563#26226
- 855653#26299
- [O-]P1(=S)OCC2OC(C(O)C2O1)n1cnc2c(N)ncnc12.CC[NH+](CC)CC#153771
- [Na+].[O-]P1(=O)OCC2OC(C(O)C2O1)n1c(Br)nc2c(N)ncnc12#153776
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.486
- 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 · 6076