Molecule card · MolClass #11400

1951982

1951982: 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: 11400
InChIKey: GNQZXUNJQGXBOD-VBYSZHOYSA-N
Canonical SMILES: CC1OC14(C(=O)C3C=C(C4(CC3(c2ccccc2)))Br)
Standard InChI: InChI=1S/C16H15BrO2/c1-9-16(19-9)13-7-11(10-5-3-2-4-6-10)12(15(16)18)8-14(13)17/h2-6,8-9,11-13H,7H2,1H3/t9-,11?,12?,13?,16?/m1/s1
Stored Murcko scaffold: O1CC12[CH]C3C=CC2CC3c4ccccc4

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.

1952007#11412

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.193 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.788; 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 · 1951982