Molecule card · MolClass #19328

821

821: 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: 19328
InChIKey: IZAINCYFHMACPY-UHFFFAOYSA-N
Canonical SMILES: Cn3c4cc(ccc4(nc3(c2cccc(c1ccccc1)c2(O))))C(=N)N
Standard InChI: InChI=1S/C21H18N4O/c1-25-18-12-14(20(22)23)10-11-17(18)24-21(25)16-9-5-8-15(19(16)26)13-6-3-2-4-7-13/h2-12,26H,1H3,(H3,22,23)
Stored Murcko scaffold: n1c2ccccc2[nH]c1-c3cccc(c3)-c4ccccc4

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.

764#19273
3052#21471
3839#22212
3936#22303
4650#22985
4704#23037
AZM1048#93027

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.718; 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 · 821