Molecule card · MolClass #11283

1913268

1913268: 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: 11283
InChIKey: TZEJOWSTCUJPRP-UHFFFAOYSA-N
Canonical SMILES: O=C4c5ccc(cc5(C(=O)N4(CNc1ccc3c(c1)oc2ccccc23)))Br
Standard InChI: InChI=1S/C21H13BrN2O3/c22-12-5-7-16-17(9-12)21(26)24(20(16)25)11-23-13-6-8-15-14-3-1-2-4-18(14)27-19(15)10-13/h1-10,23H,11H2
Stored Murcko scaffold: o1c2ccccc2c3ccc(cc13)NCn4cc5ccccc5c4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.087; 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 · 1913268