Molecule card · MolClass #11454

1952084

1952084: 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: 11454
InChIKey: WMXCTSVDAUIAMY-UHFFFAOYSA-N
Canonical SMILES: c1ccc(c(c1)COCCC3CCCCN3(Cc2ccccc2I))I
Standard InChI: InChI=1S/C21H25I2NO/c22-20-10-3-1-7-17(20)15-24-13-6-5-9-19(24)12-14-25-16-18-8-2-4-11-21(18)23/h1-4,7-8,10-11,19H,5-6,9,12-16H2
Stored Murcko scaffold: O(Cc1ccccc1)CCC2N(Cc3ccccc3)CCCC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.239 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.446; 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 · 1952084