Molecule card · MolClass #3070

52021-61-1

52021-61-1: 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: 3070
InChIKey: YTGNIIJMSNZCOG-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCCC(C=O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3(C(=O)c2(c1(O)))
Standard InChI: InChI=1S/C20H16O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-7,9,23-25,27H,2-3H2,1H3
Stored Murcko scaffold: c1ccc2cc3ccccc3cc2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.505; 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 · 52021-61-1