Molecule card · MolClass #9486

11957485

11957485: 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: 11957485P.falciparum Sensitivity · compound_name
MolClass ID: 9486
InChIKey: NTUKWLVBPUVIED-HJQYOEGKSA-M
Canonical SMILES: C[N+](C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C(O)C1(O))N2C=CC(N)=NC2(=O)
Standard InChI: InChI=1S/C13H24N4O11P2/c1-17(2,3)7-26-30(23,24)28-29(21,22)25-6-8-10(18)11(19)12(27-8)16-5-4-9(14)15-13(16)20/h4-5,8,10-12,18-19H,6-7H2,1-3H3,(H3-,14,15,20,21,22,23,24)/p-1/t8-,10-,11-,12-/m1/s1
Stored Murcko scaffold: N1=CC=CN([CH]1)C2OCCC2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 235.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: -4.762; 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 · 11957485