Molecule card · MolClass #9758

24867540

24867540: 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: 24867540P.falciparum Sensitivity · compound_name
MolClass ID: 9758
InChIKey: IXFPJGBNCFXKPI-NQUWGWRKSA-N
Canonical SMILES: CCCCCCCC(=O)OC1C(OC(=O)C(C)=CC)C(C)=C2C3OC(=O)C(C)(O)C3(O)(C(CC(C)(OC(C)=O)C12)OC(=O)CCC)
Standard InChI: InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26?,27+,28+,29+,32+,33-,34-/m1/s1
Stored Murcko scaffold: O1[CH]CC2CCCC3C(=CCC3)C12

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 01276#1198
26657791#30173
CCCCCCCC(=O)OC1C(OC(=O)C(C)=CC)C(C)=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(C)=O)C12)OC(=O)CCC#154103

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 650.755 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.102; 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 · 24867540