Molecule card · MolClass #2337

TROXERUTIN

TROXERUTIN: 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: TROXERUTINCompound accumulation in C. elegans · compound_name
MolClass ID: 2337
InChIKey: IYVFNTXFRYQLRP-SDPCKZIKSA-N
Canonical SMILES: CC5OC(OCC4OC(OC=2C(=O)c3c(O)cc(cc3(OC=2(c1ccc(OCCO)c(c1)OCCO)))OCCO)C(O)C(O)C4(O))C(O)C(O)C5(O)
Standard InChI: InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23+,24+,26+,27+,28+,29+,32-,33?/m1/s1
Stored Murcko scaffold: O1c2ccccc2[CH]C(OC3OC(COC4OCCCC4)CCC3)=C1c5ccccc5

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.

7085-55-4#5074
1340-08-5#8309

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 293.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 742.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.645; 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.

Compound accumulation in C. elegans
Dataset #4 · -12.3895753760476