Molecule card · MolClass #24744

5692-0660

5692-0660: 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

Imported compound names: 5692-0660Compound aggregation · compound_name
MolClass ID: 24744
InChIKey: ZDUGMWKHCCALDW-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(ccc1(OC))c4cc(C(=O)O)c3c(ccc2ccccc23)n4
Standard InChI: InChI=1S/C23H19NO4/c1-3-28-21-12-15(9-11-20(21)27-2)19-13-17(23(25)26)22-16-7-5-4-6-14(16)8-10-18(22)24-19/h4-13H,3H2,1-2H3,(H,25,26)
Stored Murcko scaffold: n1c(ccc2c1ccc3ccccc32)-c4ccccc4

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.

1224793#12917
1602465#12969
17507737#35056

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.02; 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.

Compound aggregation
Dataset #16 · 5692-0660