Molecule card · MolClass #22965

4628

4628: 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: 22965
InChIKey: WOZDSOAXIWXJKP-DEOSSOPVSA-N
Canonical SMILES: CN(C(=O)C(Cc1ccc(C(=N)NN)c(F)c1)NS(=O)(=O)c2ccc3CCCCc3(c2))C4CCCC4
Standard InChI: InChI=1S/C26H34FN5O3S/c1-32(20-8-4-5-9-20)26(33)24(15-17-10-13-22(23(27)14-17)25(28)30-29)31-36(34,35)21-12-11-18-6-2-3-7-19(18)16-21/h10-14,16,20,24,31H,2-9,15,29H2,1H3,(H2,28,30)/t24-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2c(c1)CCCC2)Cc3ccccc3)C4CCCC4

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.

38#19104
708#19218
726#19236
3250#21664

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.645 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.219; 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 · 4628