Molecule card · MolClass #16981

1430920

1430920: 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: 16981
InChIKey: UODLBHUXBVUPGZ-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(NC(=O)c1ccn(n1)C(=O)c2cccc(c2)I)
Standard InChI: InChI=1S/C18H14IN3O3/c1-25-16-8-3-2-7-14(16)20-17(23)15-9-10-22(21-15)18(24)12-5-4-6-13(19)11-12/h2-11H,1H3,(H,20,23)
Stored Murcko scaffold: n1c(ccn1[CH]c2ccccc2)[CH]Nc3ccccc3

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.

1982#20453
4359#22708

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.227 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.296; 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.

Auto-fluorescence Prediction
Dataset #13 · 1430920