Molecule card · MolClass #12837

1915913

1915913: 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: 12837
InChIKey: JKQOZNLRIHEQOA-DNTJNYDQSA-N
Canonical SMILES: Oc4ccc(cc4(C=NNc2nc3nonc3(nc2(Nc1ccccc1(F)))))Cl
Standard InChI: InChI=1S/C17H11ClFN7O2/c18-10-5-6-13(27)9(7-10)8-20-24-15-14(21-12-4-2-1-3-11(12)19)22-16-17(23-15)26-28-25-16/h1-8,27H,(H,21,22,25)(H,23,24,26)/b20-8+
Stored Murcko scaffold: n1onc2nc(Nc3ccccc3)c(nc12)NN=Cc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.767 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.942; 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 · 1915913