Molecule card · MolClass #9371

24867470

24867470: 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: 24867470P.falciparum Sensitivity · compound_name
MolClass ID: 9371
InChIKey: BBDAGFIXKZCXAH-YDKYIBAVSA-N
Canonical SMILES: N=C1C=CN3C(=N1)OC2C(O)C(CO)OC23
Standard InChI: InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6+,7+,8-/m1/s1
Stored Murcko scaffold: N=1[CH]C=CN2C1OC3CCOC23

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: 7; 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: 98.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 225.202 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.215; 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 · 24867470