Molecule card · MolClass #12641

1556528

1556528: 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: 12641
InChIKey: XRKCJWANICEGOO-UHFFFAOYSA-N
Canonical SMILES: Oc4ccc2c(ccc(O)c2(CN1CCOCC1))c4(CN3CCOCC3)
Standard InChI: InChI=1S/C20H26N2O4/c23-19-3-1-15-16(18(19)14-22-7-11-26-12-8-22)2-4-20(24)17(15)13-21-5-9-25-10-6-21/h1-4,23-24H,5-14H2
Stored Murcko scaffold: O1CCN(Cc2cccc3c2cccc3CN4CCOCC4)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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.01; 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 · 1556528