Molecule card · MolClass #18792

277

277: 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: 18792
InChIKey: YMECJEKTWCOEOU-FYJGNVAPSA-N
Canonical SMILES: CC(=C(F)C(=O)Nc1ccc(cc1Cl)c2ccccc2S(N)(=O)=O)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C23H20ClFN4O3S/c1-13(14-5-4-6-16(11-14)22(26)27)21(25)23(30)29-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)33(28,31)32/h2-12H,1H3,(H3,26,27)(H,29,30)(H2,28,31,32)/b21-13+
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.

2201#20662
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: 486.948 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.193; 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 · 277