Molecule card · MolClass #8309

1340-08-5

1340-08-5: 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: 8309
InChIKey: IKGXIBQEEMLURG-PDPRVWJNSA-N
Canonical SMILES: CC5OC(OCC4OC(OC=2C(=O)c3c(O)cc(O)cc3(OC=2(c1ccc(O)c(O)c1)))C(O)C(O)C4(O))C(O)C(O)C5(O)
Standard InChI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21+,22+,23+,26+,27-/m0/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.

TROXERUTIN#2337
7085-55-4#5074

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 265.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 610.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.052; 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 · 1340-08-5