Molecule card · MolClass #6513

105579-74-6

105579-74-6: 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: 6513
InChIKey: CJGDIPRCPKGNLW-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc2C6C7OC7(C(=O)c5c(O)ccc(C3C4OC4(C(=O)c1c23))c56)
Standard InChI: InChI=1S/C20H12O6/c21-7-3-1-5-9-12(18-20(26-18)15(23)13(7)9)6-2-4-8(22)14-10(6)11(5)17-19(25-17)16(14)24/h1-4,11-12,17-22H
Stored Murcko scaffold: O1C2[CH]c3cccc4c3C(c5cccc6[CH]C7OC7C4c65)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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.438; 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 · 105579-74-6