Molecule card · MolClass #13496

1920428

1920428: 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: 13496
InChIKey: ZBBUKBYFONNZIN-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC(=O)c2ccc(o2)Br
Standard InChI: InChI=1S/C12H10BrNO3/c1-16-9-4-2-3-8(7-9)14-12(15)10-5-6-11(13)17-10/h2-7H,1H3,(H,14,15)
Stored Murcko scaffold: o1cccc1[CH]Nc2ccccc2

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.

1479057#12666
1920433#13498
2081-1698#24895
26658056#34778
24789460#49665
7972164#52003
844555#52515
BR 00076#80801
BR 00079#80802
BR 00087#80803
SEW 00138#81317
CC(=O)c1cccc(NC(=O)c2oc(C)c(C)c2)c1#152456

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.117 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.308; 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 · 1920428