Molecule card · MolClass #11458

1952110

1952110: 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: 11458
InChIKey: GUOWCVVKWHKQIF-INIZCTEOSA-N
Canonical SMILES: CN(Cc1ccccc1Br)C(CO)c2ccccc2
Standard InChI: InChI=1S/C16H18BrNO/c1-18(11-14-9-5-6-10-15(14)17)16(12-19)13-7-3-2-4-8-13/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CNCc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.224 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.92; 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 · 1952110