Molecule card · MolClass #11347

1913333

1913333: 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: 11347
InChIKey: GKICYJCQEWBKEX-SSDVNMTOSA-N
Canonical SMILES: Oc4ccc(C=Nc1ccc2nc(oc2(c1))c3cccc(c3)I)c(O)c4
Standard InChI: InChI=1S/C20H13IN2O3/c21-14-3-1-2-12(8-14)20-23-17-7-5-15(9-19(17)26-20)22-11-13-4-6-16(24)10-18(13)25/h1-11,24-25H/b22-11+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc3nc(oc3c2)-c4ccccc4

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.

1913331#11346

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.234 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.623; 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 · 1913333