Molecule card · MolClass #19265

756

756: 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: 19265
InChIKey: XPIYAMCDVRTICO-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)N3CCCCN(c2cccc(c2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C19H22N6O/c20-17(21)13-6-8-15(9-7-13)24-10-1-2-11-25(19(24)26)16-5-3-4-14(12-16)18(22)23/h3-9,12H,1-2,10-11H2,(H3,20,21)(H3,22,23)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N(c3ccccc3)CCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.492; 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 · 756