Molecule card · MolClass #12537

1343049

1343049: 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: 12537
InChIKey: YZWGHAOLRFIZPQ-UHFFFAOYSA-N
Canonical SMILES: c1ccc2NC(CNc2(c1))c3ccc(cc3)Oc4ccc(cc4)C5CNc6ccccc6(N5)
Standard InChI: InChI=1S/C28H18N4O/c1-3-7-25-23(5-1)29-17-27(31-25)19-9-13-21(14-10-19)33-22-15-11-20(12-16-22)28-18-30-24-6-2-4-8-26(24)32-28/h1-18H
Stored Murcko scaffold: n1cc(nc2ccccc12)-c3ccc(Oc4ccc(cc4)-c5nc6ccccc6nc5)cc3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.441; 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 · 1343049