Molecule card · MolClass #24666

3332-1138

3332-1138: 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: 3332-1138Compound aggregation · compound_name
MolClass ID: 24666
InChIKey: UTRAOIRMJRBILA-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN3C(Nc1ccc(cc1C3(c2ccccc2))Br)c4ccc(O)cc4
Standard InChI: InChI=1S/C23H21BrN2O3/c1-29-21(28)14-26-22(15-5-3-2-4-6-15)19-13-17(24)9-12-20(19)25-23(26)16-7-10-18(27)11-8-16/h2-13,22-23,25,27H,14H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2Nc3ccccc3C(N2)c4ccccc4

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.

17508798#32144
17511635#50494

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.829; 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 · 3332-1138