Molecule card · MolClass #13122

1918143

1918143: 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: 13122
InChIKey: OVHGYLHQUHCFTG-DJKKODMXSA-N
Canonical SMILES: O=C(CSCc1ccccc1Br)NN=Cc2ccc(cc2)Br
Standard InChI: InChI=1S/C16H14Br2N2OS/c17-14-7-5-12(6-8-14)9-19-20-16(21)11-22-10-13-3-1-2-4-15(13)18/h1-9H,10-11H2,(H,20,21)/b19-9+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]CSCc2ccccc2

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.

1918177#13125
17432138#35140
FC(F)(F)c1cccc(C=NNC(=O)CSCc2ccccc2)c1#153471

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.169 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.835; 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 · 1918143