Molecule card · MolClass #12970

1917286

1917286: 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: 12970
InChIKey: XWWIGGVKLBPCCM-ZMOGYAJESA-N
Canonical SMILES: COc3ccc(O)c(C=NNC(=O)c2ccccc2(OCc1cccc(c1)Br))c3
Standard InChI: InChI=1S/C22H19BrN2O4/c1-28-18-9-10-20(26)16(12-18)13-24-25-22(27)19-7-2-3-8-21(19)29-14-15-5-4-6-17(23)11-15/h2-13,26H,14H2,1H3,(H,25,27)/b24-13+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccccc2OCc3ccccc3

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.

1917313#12979

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.357; 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 · 1917286