Molecule card · MolClass #22206

3833

3833: 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: 22206
InChIKey: RCGIEIQNALTNJQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cn1)NC(=O)c3cc2cc4ccccc4(cc2c(c3(O))I)
Standard InChI: InChI=1S/C21H16IN5O2/c22-18-15-8-12-4-2-1-3-11(12)7-13(15)9-16(19(18)28)20(29)26-14-5-6-17(25-10-14)27-21(23)24/h1-10,28H,(H,26,29)(H4,23,24,25,27)
Stored Murcko scaffold: n1cccc(c1)N[CH]c2ccc3cc4ccccc4cc3c2

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.

577#19087
584#19094
586#19096
3967#22332

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.453; 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 · 3833