Molecule card · MolClass #18948

435

435: 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: 18948
InChIKey: LLEHACLGNXKPPN-UHFFFAOYSA-N
Canonical SMILES: Cc3nc(N)ccc3(CNC(=O)CN2C=CC=C(NS(=O)(=O)Cc1ccccc1)C2(=O))
Standard InChI: InChI=1S/C21H23N5O4S/c1-15-17(9-10-19(22)24-15)12-23-20(27)13-26-11-5-8-18(21(26)28)25-31(29,30)14-16-6-3-2-4-7-16/h2-11,25H,12-14H2,1H3,(H2,22,24)(H,23,27)
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
409#19329
389#20550
2845#21271
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: 441.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.324; 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 · 435