Molecule card · MolClass #9702

6035

6035: 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: 6035P.falciparum Sensitivity · compound_name
MolClass ID: 9702
InChIKey: WOVKYSAHUYNSMH-RRKCRQDMSA-N
Canonical SMILES: OCC1OC(CC1(O))N2C=C(C(=O)NC2(=O))Br
Standard InChI: InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Stored Murcko scaffold: O1CCCC1N2C=C[CH]N[CH]2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.098 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.763; 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 · 6035