Structure of molecule 9592

Molecule card · MolClass #9592

3003565

3003565: 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
3003565P.falciparum Sensitivity · compound_name
MolClass ID
9592
InChIKey
QDLHCMPXEPAAMD-ZGSWIPFCSA-N
Canonical SMILES
COCC2OC(=O)c3coc4C(=O)C=1C5CCC(=O)C5(C)(CC(OC(C)=O)C=1C2(C)c34)
Standard InChI
InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12?,13-,15-,22+,23+/m1/s1
Stored Murcko scaffold
o1cc2[CH]OCC3c2c1[CH]C4=C3CCC5[CH]CCC45

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
109.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
428.433 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.714
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 · 3003565