Molecule card · MolClass #11263

1913229

1913229: 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: 11263
InChIKey: DMNFPFRZVFTXNG-NYYWCZLTSA-N
Canonical SMILES: COc2ccc(C=CC(=O)OCC(=O)c1ccc(cc1)Br)cc2
Standard InChI: InChI=1S/C18H15BrO4/c1-22-16-9-2-13(3-10-16)4-11-18(21)23-12-17(20)14-5-7-15(19)8-6-14/h2-11H,12H2,1H3/b11-4+
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.

1913549#12494
49817590#34236

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.214 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.292; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913229