Molecule card · MolClass #11265

1111875

1111875: 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: 11265
InChIKey: UYVBQHDPGPQTCJ-UHFFFAOYSA-N
Canonical SMILES: O=C(COC(=O)C(c1ccccc1)c2ccccc2)c3ccc(cc3)Br
Standard InChI: InChI=1S/C22H17BrO3/c23-19-13-11-16(12-14-19)20(24)15-26-22(25)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15H2
Stored Murcko scaffold: O([CH]C(c1ccccc1)c2ccccc2)C[CH]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: 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: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.72; 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 · 1111875