Molecule card · MolClass #13475

1920337

1920337: 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: 13475
InChIKey: PBMULXWKOQFALR-LPFIIVPBSA-N
Canonical SMILES: c1ccc2oc(nc2(c1))c3ccc(cc3)N=CC=Cc4ccc(cc4)Br
Standard InChI: InChI=1S/C22H15BrN2O/c23-18-11-7-16(8-12-18)4-3-15-24-19-13-9-17(10-14-19)22-25-20-5-1-2-6-21(20)26-22/h1-15H/b4-3+,24-15+
Stored Murcko scaffold: N(=CC=Cc1ccccc1)c2ccc(cc2)-c3nc4ccccc4o3

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: 1; 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: 38.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.871; 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 · 1920337