Molecule card · MolClass #13353

1613915

1613915: 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: 13353
InChIKey: GMOKLAOGYNDSOC-UHFFFAOYSA-N
Canonical SMILES: CC1CC(=O)Oc2cc(ccc12)OCC(=O)Nc3ccccc3
Standard InChI: InChI=1S/C18H15NO4/c1-12-9-18(21)23-16-10-14(7-8-15(12)16)22-11-17(20)19-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20)
Stored Murcko scaffold: O1[CH]C=Cc2ccc(OC[CH]Nc3ccccc3)cc12

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: 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: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.379; 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 · 1613915