Molecule card · MolClass #22968

4632

4632: 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: 22968
InChIKey: OXABXEZIXVJIHP-UHFFFAOYSA-N
Canonical SMILES: C[N+]4(C)(CCc5nc(C(=O)N1CCN(CC1)S(=O)(=O)c2ccc3cc(ccc3(c2))Cl)sc5(C4))
Standard InChI: InChI=1S/C23H26ClN4O3S2/c1-28(2)12-7-20-21(15-28)32-22(25-20)23(29)26-8-10-27(11-9-26)33(30,31)19-6-4-16-13-18(24)5-3-17(16)14-19/h3-6,13-14H,7-12,15H2,1-2H3/q+1
Stored Murcko scaffold: n1c(sc2c1CC[NH2+]C2)[CH]N3CCN(Sc4ccc5ccccc5c4)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.064 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.684; 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 · 4632