Molecule card · MolClass #12716

1915264

1915264: 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: 12716
InChIKey: VFNPKEKARXUSSS-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)c3cccc2cccc(C1(=O))c23)N4CCOCC4
Standard InChI: InChI=1S/C18H16N2O4/c21-15(19-7-9-24-10-8-19)11-20-17(22)13-5-1-3-12-4-2-6-14(16(12)13)18(20)23/h1-6H,7-11H2
Stored Murcko scaffold: O1CCN([CH]CN2[CH]c3cccc4cccc([CH]2)c43)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.314; 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 · 1915264