Molecule card · MolClass #24918

3966-2781

3966-2781: 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: 3966-2781Compound aggregation · compound_name
MolClass ID: 24918
InChIKey: VEKDUPIHGMAZHW-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C(=O)N2CC(C)OC(C)C2
Standard InChI: InChI=1S/C16H23NO5/c1-10-8-17(9-11(2)22-10)16(18)12-6-13(19-3)15(21-5)14(7-12)20-4/h6-7,10-11H,8-9H2,1-5H3
Stored Murcko scaffold: O1CCN([CH]c2ccccc2)CC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.566; 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 · 3966-2781