Molecule card · MolClass #21228

2800

2800: 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: 21228
InChIKey: UXZHSOPGBUGSOZ-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3cc(no3)c4cccc(c4)C(=N)N)S(C)(=O)=O
Standard InChI: InChI=1S/C25H30N6O4S/c1-17(26)30-12-10-22(11-13-30)34-21-8-6-20(7-9-21)31(36(2,32)33)16-23-15-24(29-35-23)18-4-3-5-19(14-18)25(27)28/h3-9,14-15,22,26H,10-13,16H2,1-2H3,(H3,27,28)
Stored Murcko scaffold: n1oc(cc1-c2ccccc2)CNc3ccc(OC4CCNCC4)cc3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.611 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.044; 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 · 2800