Molecule card · MolClass #9634

160453

160453: 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: 160453P.falciparum Sensitivity · compound_name
MolClass ID: 9634
InChIKey: FEFFSKLJNYRHQN-VIFPVBQESA-N
Canonical SMILES: OC(=O)CCC(C(O)=O)N1C(=O)c2ccccc2(C1(=O))
Standard InChI: InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/t9-/m0/s1
Stored Murcko scaffold: [N]1[CH]c2ccccc2[CH]1

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 00369#883
133-07-3#2898
17564-64-6#4007
1875-48-5#4221
732-11-6#4617
652552#11014
1915476#18100
ZINC07137309#23671
ZINC25114938#23891
16953964#33015
851980#39091
857103#39335
857327#39894
14724257#42183
14721576#46143
856264#46407
847267#46424
845939#52502
CC(=O)OCCCCn1c(=O)c2ccccc2c1=O#154754

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.23 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.649; 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 · 160453