Molecule card · MolClass #21080

2650

2650: 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: 21080
InChIKey: BFRKZGQVBKCINV-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccccn3
Standard InChI: InChI=1S/C20H25ClN6O3/c21-16-12-15(13-17(14-16)29-10-3-11-30-25-20(22)23)19(28)27-8-6-26(7-9-27)18-4-1-2-5-24-18/h1-2,4-5,12-14H,3,6-11H2,(H4,22,23,25)
Stored Murcko scaffold: n1ccccc1N2CCN([CH]c3ccccc3)CC2

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.

SEW 06266#80726
AZM253#92261

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.905 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.741; 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 · 2650