Molecule card · MolClass #8929

517-28-2

517-28-2: 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: 8929
InChIKey: WZUVPPKBWHMQCE-CZUORRHYSA-N
Canonical SMILES: Oc2cc3CC4(O)(COc1c(O)c(O)ccc1C4(c3(cc2(O))))
Standard InChI: InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16-/m1/s1
Stored Murcko scaffold: O1c2ccccc2C3c4ccccc4CC3C1

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.

517-28-2#6548
1010376#11927
CC(=O)Oc1ccc2c(c1OC(C)=O)OCC1(O)Cc3c(cc(OC(C)=O)c(OC(C)=O)c3OC(C)=O)C21#155655

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.279 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.407; 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 · 517-28-2