Molecule card · MolClass #11497

1952174

1952174: 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: 11497
InChIKey: UNJSNQJGXNKFBV-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccccc1Br)C(COCC2CCCNC2Br)Cc3ccccc3
Standard InChI: InChI=1S/C23H24Br2N2O/c1-27(15-19-10-5-6-12-22(19)24)21(14-18-8-3-2-4-9-18)17-28-16-20-11-7-13-26-23(20)25/h2-13,21H,14-17H2,1H3
Stored Murcko scaffold: n1cccc(c1)COCC(NCc2ccccc2)Cc3ccccc3

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: 25.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.752; 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 · 1952174