Molecule card · MolClass #11450

1952059

1952059: 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: 11450
InChIKey: WZODAKJELDFHNT-PVQCJRHBSA-N
Canonical SMILES: CC(C(O)c1ccccc1)N(C)C(=O)c2ccccc2I
Standard InChI: InChI=1S/C17H18INO2/c1-12(16(20)13-8-4-3-5-9-13)19(2)17(21)14-10-6-7-11-15(14)18/h3-12,16,20H,1-2H3/t12?,16-/m1/s1
Stored Murcko scaffold: [N]([CH]c1ccccc1)CCc2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.235 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.688; 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 · 1952059