Molecule card · MolClass #23264

4943

4943: 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: 23264
InChIKey: DFEVWZOTMIUMOV-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1(F))N2CCOCC2(=O))n(n3)c4cc5ccccc5(cc4S(C)(=O)=O)
Standard InChI: InChI=1S/C26H23FN4O5S/c1-16-11-23(26(33)28-21-8-7-19(14-20(21)27)30-9-10-36-15-25(30)32)31(29-16)22-12-17-5-3-4-6-18(17)13-24(22)37(2,34)35/h3-8,11-14H,9-10,15H2,1-2H3,(H,28,33)
Stored Murcko scaffold: n1ccc([CH]Nc2ccc(cc2)N3[CH]COCC3)n1-c4ccc5ccccc5c4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 522.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.944; 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 · 4943