Molecule card · MolClass #13709

1441687

1441687: 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: 13709
InChIKey: MDFLEQBDVHQKNX-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C(=O)N2CCCCC2
Standard InChI: InChI=1S/C15H21NO4/c1-18-12-9-11(10-13(19-2)14(12)20-3)15(17)16-7-5-4-6-8-16/h9-10H,4-8H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCCCC2

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.

4857#23182
ZINC20777778#23828
4254786#35410
24807593#47979
842344#52539
CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)c1ccc(Cl)cc1Cl#154998

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.178; 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.

Xenopus Actin Polymerization
Dataset #12 · 1441687