Molecule card · MolClass #12454

1913204

1913204: 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: 12454
InChIKey: UWJPYZVCZQFJDI-SOFGYWHQSA-N
Canonical SMILES: OC(=O)C=Cc1ccc(o1)c2ccc(cc2)Br
Standard InChI: InChI=1S/C13H9BrO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
Stored Murcko scaffold: o1cccc1-c2ccccc2

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.

3214774#11745
3215384#11782
1914727#12659
1921412#13555
1950869#17282
1933088#17355
17508811#31640
22402328#34921
24792362#42310
4257541#45833
14739543#51535
RJC 00994#59604
JFD 02882#65729
5238286#70516
SEW 04774#81345
SP 00110#81361
COC(=O)C=C1OC(c2ccc(OC)cc2)=CC1=O#150849
COC(=O)C=C1OC(c2ccc(Cl)cc2)=CC1=O#151834
Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)C=CN(C)C#151892
CC(=O)c1oc(cc1)c1ccc(Cl)c(Cl)c1#154432

View all molecules with this scaffold →

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.113 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.113; 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 · 1913204