Molecule card · MolClass #22901

4561

4561: 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: 22901
InChIKey: FWEWLZSBDNPNAD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c3ccc4cc(CCc1ccccc1)cc(Nc2ncccn2)c4(c3)
Standard InChI: InChI=1S/C23H21N5/c24-22(25)19-10-9-18-13-17(8-7-16-5-2-1-3-6-16)14-21(20(18)15-19)28-23-26-11-4-12-27-23/h1-6,9-15H,7-8H2,(H3,24,25)(H,26,27,28)
Stored Murcko scaffold: n1cccnc1Nc2cc(cc3ccccc32)CCc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.891; 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 · 4561