24867536

Structure and identifiers

Imported compound names

24867536P.falciparum Sensitivity · compound_name

MolClass ID

9352

InChIKey

OJNFDOAQUXJWED-GBHHGZGESA-M

Canonical SMILES

Nc5ncnc1c5(ncn1C4OC(COP(O)(=O)OP(=O)([O-])OCC2OC(C(O)C2(O))[n+]3cccc(c3)C(N)=S)C(O)C4(OP(O)(=O)[O-]))

Standard InChI

InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/p-1/t10-,11+,13?,14-,15?,16+,20+,21+/m0/s1

Stored Murcko scaffold

n1cnc2c(ncn2C3OC(COPOPOCC4OC([n+]5ccccc5)CC4)CC3)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 00471#1106
• 103731512#25151
• [O-]P(=O)(OCC1OC(C(O)C1O)n1cnc2c(N)ncnc12)OP(O)(=O)OCC1OC(C(O)C1O)[n+]1cccc(c1)C(N)=O#152126
• [Na+].[O-]P(O)(=O)OC1C(O)C(COP(O)(=O)OP([O-])(=O)OCC2OC(C(O)C2O)[n+]2cccc(c2)C(N)=S)OC1n1cnc2c(N)ncnc12#153801
• [Na+].[O-]P(O)(=O)OC1C(O)C(COP(O)(=O)OP([O-])(=O)OCC2OC(C(O)C2O)[n+]2cccc(c2)C(N)=O)OC1n1cnc2c(N)ncnc12#156422

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

21

CDK 2.12 · 2026-08-19

Hydrogen bond donors

7

CDK 2.12 · 2026-08-19

Rotatable bonds

13

CDK 2.12 · 2026-08-19

Topological polar surface area

414.9 Ų

CDK 2.12 · 2026-08-19

Molecular weight

758.465 g/mol

CDK 2.12 · 2026-08-19

XLogP

-5.29

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• P.falciparum Sensitivity

  Dataset #8 · 24867536