Molecule card · MolClass #8421

7085-55-4

7085-55-4: 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

MolClass ID: 8421
InChIKey: OHUPZEHSFHANCP-UNTUKGDDSA-N
Canonical SMILES: CC5OC(OC1C(O)C(O)C(OC1(CO))OC=3C(=O)c4c(O)cc(cc4(OC=3(c2ccc(OCCO)c(c2)OCCO)))OCCO)C(O)C(O)C5(O)
Standard InChI: InChI=1S/C33H42O19/c1-14-23(39)25(41)27(43)32(48-14)51-30-21(13-37)50-33(28(44)26(30)42)52-31-24(40)22-17(38)11-16(45-7-4-34)12-20(22)49-29(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23,25-28,30,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,25-,26+,27-,28+,30-,32+,33-/m0/s1
Stored Murcko scaffold: O1c2ccccc2[CH]C(OC3OCC(OC4OCCCC4)CC3)=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.

No other molecules currently have this stored scaffold.

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: -2.074; 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.

Ames Categorization
Dataset #6 · 7085-55-4