Molecule card · MolClass #12986

1917355

1917355: 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: 12986
InChIKey: UUVKUUYGIMMULQ-SRZZPIQSSA-N
Canonical SMILES: Oc4c(C=NNc1nc(nc(n1)N2CCOCC2)N3CCOCC3)cc(cc4Br)Cl
Standard InChI: InChI=1S/C18H21BrClN7O3/c19-14-10-13(20)9-12(15(14)28)11-21-25-16-22-17(26-1-5-29-6-2-26)24-18(23-16)27-3-7-30-8-4-27/h9-11,28H,1-8H2,(H,22,23,24,25)/b21-11+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc(nc(n2)N3CCOCC3)N4CCOCC4

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: 7; 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: 108.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.762 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.217; 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 · 1917355