Molecule card · MolClass #11459

1952112

1952112: 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: 11459
InChIKey: HJBBVMMHFQCJJG-MHECFPHRSA-N
Canonical SMILES: CC(C(OCc1ccccc1Br)c2ccccc2)N(C)Cc3ccccc3Br
Standard InChI: InChI=1S/C24H25Br2NO/c1-18(27(2)16-20-12-6-8-14-22(20)25)24(19-10-4-3-5-11-19)28-17-21-13-7-9-15-23(21)26/h3-15,18,24H,16-17H2,1-2H3/t18-,24+/m0/s1
Stored Murcko scaffold: O(Cc1ccccc1)C(c2ccccc2)CNCc3ccccc3

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.

1952114#11461

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.056; 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 · 1952112