Molecule card · MolClass #11488

1952145

1952145: 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: 11488
InChIKey: QQRROEGJHRWZBP-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccccc1Br)C(COCc3ccc2ccccc2c3Br)Cc4ccccc4
Standard InChI: InChI=1S/C28H27Br2NO/c1-31(18-23-12-6-8-14-27(23)29)25(17-21-9-3-2-4-10-21)20-32-19-24-16-15-22-11-5-7-13-26(22)28(24)30/h2-16,25H,17-20H2,1H3
Stored Murcko scaffold: O(Cc1ccc2ccccc2c1)CC(NCc3ccccc3)Cc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 553.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.181; 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 · 1952145