Molecule card · MolClass #11482

1952139

1952139: 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: 11482
InChIKey: XHRZAJTWDJDQLX-QGZVFWFLSA-N
Canonical SMILES: CCC(COCc1ccccc1Br)N(C)Cc2cc(OC)c(cc2Br)OC
Standard InChI: InChI=1S/C21H27Br2NO3/c1-5-17(14-27-13-15-8-6-7-9-18(15)22)24(2)12-16-10-20(25-3)21(26-4)11-19(16)23/h6-11,17H,5,12-14H2,1-4H3/t17-/m1/s1
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.

1952137#11481
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.835; 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 · 1952139