Molecule card · MolClass #9353

24867495

24867495: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24867495P.falciparum Sensitivity · compound_name
MolClass ID: 9353
InChIKey: YOAHKNVSNCMZGQ-NJNOBOSFSA-K
Canonical SMILES: Nc6ncnc1c6(ncn1C5OC(COP(O)(=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC2OC(C(O)C2(O))n4cnc3c(N)ncnc34)C(O)C5(O))
Standard InChI: InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8+,11+,12-,13-,14+,19-,20+
Stored Murcko scaffold: n1cnc2c(ncn2C3OC(COPOPOPOPOCC4OC(n5cnc6cncnc65)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 27; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 481.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 833.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: -7.59; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

P.falciparum Sensitivity
Dataset #8 · 24867495