Molecule card · MolClass #3123

123442-39-7

123442-39-7: 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: 3123
InChIKey: HJNLHRFLGKGWLI-UHFFFAOYSA-N
Canonical SMILES: COc2cc3OC(c1ccc(O)cc1)=C(O)C(=O)c3(cc2(OC))
Standard InChI: InChI=1S/C17H14O6/c1-21-13-7-11-12(8-14(13)22-2)23-17(16(20)15(11)19)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
Stored Murcko scaffold: O1c2ccccc2[CH]C=C1c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.136; 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 · 123442-39-7