Molecule card · MolClass #8817

74494-65-8

74494-65-8: 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: 8817
InChIKey: UXANCUHUYCACQV-FHZGZLOMSA-N
Canonical SMILES: COc3cc(O)c4C(=O)c5c(cc2OC1OCCC1c2c5(Oc4(c3(OC))))OC
Standard InChI: InChI=1S/C20H18O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h6-8,20-21H,4-5H2,1-3H3/t8-,20-/m0/s1
Stored Murcko scaffold: O1c2ccccc2[CH]c3ccc4OC5OCCC5c4c13

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.869; 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 · 74494-65-8