Molecule card · MolClass #13318

1919262

1919262: 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: 13318
InChIKey: UGESYFZJSWAZQK-UHFFFAOYSA-N
Canonical SMILES: O=C(N=C1N(C(CS1)c2ccc(cc2)Br)c4cccc3ccccc34)c5ccccc5
Standard InChI: InChI=1S/C26H17BrN2OS/c27-21-15-13-19(14-16-21)24-17-31-26(28-25(30)20-8-2-1-3-9-20)29(24)23-12-6-10-18-7-4-5-11-22(18)23/h1-17H
Stored Murcko scaffold: N([CH]c1ccccc1)=C2SC=C(c3ccccc3)N2c4cccc5ccccc54

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.591; 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 · 1919262