Structure of molecule 12494

Molecule card · MolClass #12494

1913549

1913549: 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
12494
InChIKey
GQTRHTWXTDZTOL-IZZDOVSWSA-N
Canonical SMILES
O=C(C=Cc1ccccc1)OCC(=O)c2ccc(cc2)Br
Standard InChI
InChI=1S/C17H13BrO3/c18-15-9-7-14(8-10-15)16(19)12-21-17(20)11-6-13-4-2-1-3-5-13/h1-11H,12H2/b11-6+
Stored Murcko scaffold
O([CH]C=Cc1ccccc1)C[CH]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.

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
43.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
345.187 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.377
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Xenopus Actin Polymerization

    Dataset #12 · 1913549