Molecule card · MolClass #23418

4170

4170: 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: 23418
InChIKey: OGKPBVRUWGDXTB-UHFFFAOYSA-N
Canonical SMILES: Cc3nc(N)ccc3(CNC(=O)CN1C(=O)C(=CC=C1C(F)(F)F)NS(=O)(=O)Cc2ccccc2)
Standard InChI: InChI=1S/C22H22F3N5O4S/c1-14-16(7-10-19(26)28-14)11-27-20(31)12-30-18(22(23,24)25)9-8-17(21(30)32)29-35(33,34)13-15-5-3-2-4-6-15/h2-10,29H,11-13H2,1H3,(H2,26,28)(H,27,31)
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
2906#21325
4775#23103

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.259; 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 · 4170