Molecule card · MolClass #23305

4986

4986: 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: 23305
InChIKey: XCWVIZKXNXEVRL-IBGZPJMESA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c2ccc3ccncc3(c2))C4(=O)
Standard InChI: InChI=1S/C21H21N5O3S/c22-20(23)16-3-1-2-14(10-16)13-26-9-7-19(21(26)27)25-30(28,29)18-5-4-15-6-8-24-12-17(15)11-18/h1-6,8,10-12,19,25H,7,9,13H2,(H3,22,23)/t19-/m0/s1
Stored Murcko scaffold: n1ccc2ccc(SNC3[CH]N(Cc4ccccc4)CC3)cc2c1

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.

809#19316

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 137.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.199; 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 · 4986