Molecule card · MolClass #21325

2906

2906: 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: 21325
InChIKey: XLHFODLOPCHEPK-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(N)ncc3(CNC(=O)CN2C(C)=CC=C(NS(=O)(=O)Cc1ccccc1)C2(=O))
Standard InChI: InChI=1S/C22H25N5O4S/c1-15-10-20(23)24-11-18(15)12-25-21(28)13-27-16(2)8-9-19(22(27)29)26-32(30,31)14-17-6-4-3-5-7-17/h3-11,26H,12-14H2,1-2H3,(H2,23,24)(H,25,28)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC=C([CH]2)NSCc3ccccc3

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.

391#18904
435#18948
409#19329
389#20550
2845#21271
2878#21299
4775#23103
4170#23418

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 142.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.682; 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 · 2906