Molecule card · MolClass #22416

4056

4056: 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: 22416
InChIKey: XMUFRADMMJZLAV-SANMLTNESA-N
Canonical SMILES: NCCCCCCCCCCCCN1CCN(CC1)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C29H50F3N7O3S/c30-29(31,32)24-13-11-14-25(23-24)43(41,42)37-26(15-12-17-36-28(34)35)27(40)39-21-19-38(20-22-39)18-10-8-6-4-2-1-3-5-7-9-16-33/h11,13-14,23,26,37H,1-10,12,15-22,33H2,(H4,34,35,36)/t26-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCNCC1)c2ccccc2

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.

1908#20379
1911#20382
1919#20390
3081#21499
3086#21504

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 633.815 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.249; 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 · 4056