Molecule card · MolClass #9360

24867484

24867484: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24867484P.falciparum Sensitivity · compound_name
MolClass ID: 9360
InChIKey: AAZMHPMNAVEBRE-FQMFCJFBSA-M
Canonical SMILES: Nc5ncnc1c5(nc(n1C2OC3COP(=O)([O-])OC3(C2(O)))Sc4ccc(cc4)Cl)
Standard InChI: InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/p-1/t9-,11+,12-,15+/m1/s1
Stored Murcko scaffold: n1cnc2c(nc(Sc3ccccc3)n2C4OC5COPOC5C4)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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 192.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.806 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.341; 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 · 24867484