Molecule card · MolClass #11481

1952137

1952137: 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: 11481
InChIKey: JUKZTUSROQGUIR-UHFFFAOYSA-N
Canonical SMILES: COc2cc(CN(C)C(COCc1ccccc1Br)CC(C)C)c(cc2(OC))Br
Standard InChI: InChI=1S/C23H31Br2NO3/c1-16(2)10-19(15-29-14-17-8-6-7-9-20(17)24)26(3)13-18-11-22(27-4)23(28-5)12-21(18)25/h6-9,11-12,16,19H,10,13-15H2,1-5H3
Stored Murcko scaffold: O(Cc1ccccc1)CCNCc2ccccc2

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.

1952139#11482
1952141#11484

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.912; 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 · 1952137