Molecule card · MolClass #13678

1349443

1349443: 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: 13678
InChIKey: DZARJUHKOUBDHI-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c3ccccc3(C(=O)Nc2ccccc2(C#Cc1ccc(cc1)Br))
Standard InChI: InChI=1S/C22H14BrNO3/c23-17-13-10-15(11-14-17)9-12-16-5-1-4-8-20(16)24-21(25)18-6-2-3-7-19(18)22(26)27/h1-8,10-11,13-14H,(H,24,25)(H,26,27)
Stored Murcko scaffold: C(#Cc1ccccc1N[CH]c2ccccc2)c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.256 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.167; 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 · 1349443