Molecule card · MolClass #4934

30517-66-9

30517-66-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4934
InChIKey: WUSMTEDKVPWFDN-UHFFFAOYSA-N
Canonical SMILES: Oc4cccc5Oc3c(c(O)cc2OC1OCCC1c23)C(=O)c45
Standard InChI: InChI=1S/C17H12O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-3,6-7,17-19H,4-5H2
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.986; 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.

Toxicity Benchmark
Dataset #5 · 30517-66-9
Ames Categorization
Dataset #6 · 30517-66-9