Molecule card · MolClass #5006

56257-59-1

56257-59-1: 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: 5006
InChIKey: UBVHBTLDPUYTDO-UHFFFAOYSA-N
Canonical SMILES: Oc4ccc5c2ccc(O)c3C(=O)C1OC1C(c23)C6(O)(CCC(=O)c4c56)
Standard InChI: InChI=1S/C20H14O6/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18-19(26-18)17(14)24)20(25)6-5-11(23)13(9)15(8)20/h1-4,16,18-19,21-22,25H,5-6H2
Stored Murcko scaffold: O1C2[CH]c3cccc4-c5cccc6[CH]CCC(c65)C(c34)C12

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.779; 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 · 56257-59-1