Molecule card · MolClass #20403

1932

1932: 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: 20403
InChIKey: QXENOXBORKFTKR-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cn1)CNC(=O)CNC(=O)C(CCc2cccc[n+]2([O-]))NS(=O)(=O)Cc3ccccc3
Standard InChI: InChI=1S/C24H28N6O5S/c25-22-12-9-19(14-26-22)15-27-23(31)16-28-24(32)21(11-10-20-8-4-5-13-30(20)33)29-36(34,35)17-18-6-2-1-3-7-18/h1-9,12-14,21,29H,10-11,15-17H2,(H2,25,26)(H,27,31)(H,28,32)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN[CH]C(NSCc2ccccc2)CCc3cccc[nH+]3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.307; 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 · 1932