Molecule card · MolClass #13511

1920944

1920944: 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: 13511
InChIKey: UAOOTLNHNRCFBL-IWIPYMOSSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C=NNc3nc(Nc2ccc(cc2)Cl)nc(n3)N4CCOCC4
Standard InChI: InChI=1S/C22H25ClN8O/c1-30(2)19-9-3-16(4-10-19)15-24-29-21-26-20(25-18-7-5-17(23)6-8-18)27-22(28-21)31-11-13-32-14-12-31/h3-10,15H,11-14H2,1-2H3,(H2,25,26,27,28,29)/b24-15-
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc(nc(n2)N3CCOCC3)Nc4ccccc4

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.

1916687#17346

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.941 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.238; 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 · 1920944