Molecule card · MolClass #12723

1741479

1741479: 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: 12723
InChIKey: INWVSMAQPFWRQB-UHFFFAOYSA-N
Canonical SMILES: OC(Cn2nnnc2(c1ccccc1))Cn4nnnc4(c3ccccc3)
Standard InChI: InChI=1S/C17H16N8O/c26-15(11-24-16(18-20-22-24)13-7-3-1-4-8-13)12-25-17(19-21-23-25)14-9-5-2-6-10-14/h1-10,15,26H,11-12H2
Stored Murcko scaffold: n1nc(-c2ccccc2)n(n1)CCCn3nnnc3-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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.01; 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 · 1741479