Molecule card · MolClass #20662

2201

2201: 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: 20662
InChIKey: YSVRMVCVENRWPF-KGENOOAVSA-N
Canonical SMILES: CC(=C(F)C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C23H21FN4O3S/c1-14(16-5-4-6-17(13-16)22(25)26)21(24)23(29)28-18-11-9-15(10-12-18)19-7-2-3-8-20(19)32(27,30)31/h2-13H,1H3,(H3,25,26)(H,28,29)(H2,27,30,31)/b21-14+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]Nc2ccc(cc2)-c3ccccc3

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.

277#18792
2213#20672
2230#20685
4791#23119

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.571; 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 · 2201