Molecule card · MolClass #24448

8004-0254

8004-0254: 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

Imported compound names: 8004-0254Compound aggregation · compound_name
MolClass ID: 24448
InChIKey: UXGNZCQMGPQYAK-YDZHTSKRSA-N
Canonical SMILES: OC(=O)c1ccc(cc1)N=Cc2ccc(cc2)OCc3ccc(cc3)Br
Standard InChI: InChI=1S/C21H16BrNO3/c22-18-7-1-16(2-8-18)14-26-20-11-3-15(4-12-20)13-23-19-9-5-17(6-10-19)21(24)25/h1-13H,14H2,(H,24,25)/b23-13+
Stored Murcko scaffold: N(=Cc1ccc(OCc2ccccc2)cc1)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.

2166-0152#24357
8004-0279#24449

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.261 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.414; 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.

Compound aggregation
Dataset #16 · 8004-0254