Molecule card · MolClass #9413

11957724

11957724: 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: 11957724P.falciparum Sensitivity · compound_name
MolClass ID: 9413
InChIKey: NUQZXROIVGBRGR-SNVBAGLBSA-M
Canonical SMILES: CC(Oc1ccc(cc1)Oc2cnc3ccc(cc3(n2))Cl)C(=O)[O-]
Standard InChI: InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22)/p-1/t10-/m1/s1
Stored Murcko scaffold: n1cc(nc2ccccc12)Oc3ccccc3

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 01292#1154
17409704#45806

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.742 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.135; 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 · 11957724