Molecule card · MolClass #12908

1916699

1916699: 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: 12908
InChIKey: ZXSXGUBNIXLQPG-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)c2nnc(o2)c3ccc(cc3)c4ccccc4
Standard InChI: InChI=1S/C20H15N3O/c21-18-12-10-17(11-13-18)20-23-22-19(24-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,21H2
Stored Murcko scaffold: n1nc(oc1-c2ccccc2)-c3ccc(cc3)-c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.219; 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 · 1916699