Molecule card · MolClass #13155

1684032

1684032: 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: 13155
InChIKey: AFGIYTBFSNPSMM-UHFFFAOYSA-N
Canonical SMILES: COc2cc3CCNC(c1ccc(cc1)Br)c3(cc2(OC))
Standard InChI: InChI=1S/C17H18BrNO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)C2NCCc3ccccc32

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.

1774772#18403
56323575#34188

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.234 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.567; 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 · 1684032