Molecule card · MolClass #21271

2845

2845: 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: 21271
InChIKey: CQRFGTHKBZTUNG-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(N)nc(C)c3(CNC(=O)CN2C(C)=CC=C(NS(=O)(=O)Cc1ccccc1)C2(=O))
Standard InChI: InChI=1S/C23H27N5O4S/c1-15-11-21(24)26-17(3)19(15)12-25-22(29)13-28-16(2)9-10-20(23(28)30)27-33(31,32)14-18-7-5-4-6-8-18/h4-11,27H,12-14H2,1-3H3,(H2,24,26)(H,25,29)
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
2878#21299
2906#21325
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: 469.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.997; 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 · 2845