Molecule card · MolClass #22485

4127

4127: 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: 22485
InChIKey: PALUIMPWPYLQAY-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCCc2cccc1ccccc12)C(=O)N3(CC(=O)NCCONC(=N)N)
Standard InChI: InChI=1S/C22H27N7O3/c1-15-13-27-20(21(31)29(15)14-19(30)25-11-12-32-28-22(23)24)26-10-9-17-7-4-6-16-5-2-3-8-18(16)17/h2-8,13H,9-12,14H2,1H3,(H,25,30)(H,26,27)(H4,23,24,28)
Stored Murcko scaffold: n1ccnc(c1)NCCc2cccc3ccccc32

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.984; 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 · 4127