Molecule card · MolClass #12816

1915819

1915819: 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: 12816
InChIKey: BLINPBWOSWKOEK-WOJGMQOQSA-N
Canonical SMILES: CC(=NNC(=O)c1ccccc1(O))c2ccc(cc2)n3cnnn3
Standard InChI: InChI=1S/C16H14N6O2/c1-11(18-19-16(24)14-4-2-3-5-15(14)23)12-6-8-13(9-7-12)22-10-17-20-21-22/h2-10,23H,1H3,(H,19,24)/b18-11+
Stored Murcko scaffold: n1ncn(n1)-c2ccc(C=NN[CH]c3ccccc3)cc2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.152; 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 · 1915819