Molecule card · MolClass #8353

23445-00-3

23445-00-3: 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: 8353
InChIKey: CYNUMZCJGCZYTD-DIKOWXHZSA-N
Canonical SMILES: COc2cc(OC1OC(CO)C(O)C(O)C1(O))c3C(=O)c4c(O)ccc(O)c4(Oc3(c2))
Standard InChI: InChI=1S/C20H20O11/c1-28-7-4-10-14(16(25)13-8(22)2-3-9(23)19(13)29-10)11(5-7)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1
Stored Murcko scaffold: O1c2ccccc2[CH]c3c1cccc3OC4OCCCC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.426; 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 · 23445-00-3