Molecule card · MolClass #13252

1918797

1918797: 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: 13252
InChIKey: XPBCAPUPOVQBTA-KNTRCKAVSA-N
Canonical SMILES: CC(=C)C1CC=C(C)C(C1)=NNC(=O)c2ccccc2I
Standard InChI: InChI=1S/C17H19IN2O/c1-11(2)13-9-8-12(3)16(10-13)19-20-17(21)14-6-4-5-7-15(14)18/h4-8,13H,1,9-10H2,2-3H3,(H,20,21)/b19-16+
Stored Murcko scaffold: N(N[CH]c1ccccc1)=C2C=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.

24789773#33705

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.251 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.991; 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.

Xenopus Actin Polymerization
Dataset #12 · 1918797