Molecule card · MolClass #13047

1917672

1917672: 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: 13047
InChIKey: IIHWHXKZEASIPH-UHFFFAOYSA-N
Canonical SMILES: CC=2NC(=O)NC(c1cccc(c1)I)C=2C(=O)OCc3ccccc3
Standard InChI: InChI=1S/C19H17IN2O3/c1-12-16(18(23)25-11-13-6-3-2-4-7-13)17(22-19(24)21-12)14-8-5-9-15(20)10-14/h2-10,17H,11H2,1H3,(H2,21,22,24)
Stored Murcko scaffold: O([CH]C1=CN[CH]NC1c2ccccc2)Cc3ccccc3

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.

1630-1125#24353
COc1ccc(COC(=O)C2C(NC(=O)NC=2C)c2ccccc2)cc1#152329

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.965; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1917672