Molecule card · MolClass #18563

43

43: 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: 18563
InChIKey: VEBIXPCJYGGBAF-UHFFFAOYSA-N
Canonical SMILES: O=C1OC(=Nc2ccccc12)c3ccccc3I
Standard InChI: InChI=1S/C14H8INO2/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(17)18-13/h1-8H
Stored Murcko scaffold: N1=C(O[CH]c2ccccc12)c3ccccc3

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.

1014454#11303
1780843#16966
47202504#32938
47201841#32997
COc1cc2N=C(OC(=O)c2cc1OC)c1cccc(C)c1#151199
Clc1cccc(c1)C1OC(=O)c2ccccc2N=1#152177
Fc1cccc(c1)C1OC(=O)c2ccccc2N=1#152535
COc1cc2N=C(OC(=O)c2cc1OC)c1ccc(Br)cc1#152548
Cc1cccc2N=C(OC(=O)c12)c1ccccc1#154527

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.124 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.249; 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.

Thrombin Molecule Binding
Dataset #14 · 43