Molecule card · MolClass #21504

3086

3086: 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: 21504
InChIKey: KGJKWHCPJPBEJP-KRWDZBQOSA-N
Canonical SMILES: NCCCN1CCN(CC1)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C20H32F3N7O3S/c21-20(22,23)15-4-1-5-16(14-15)34(32,33)28-17(6-2-8-27-19(25)26)18(31)30-12-10-29(11-13-30)9-3-7-24/h1,4-5,14,17,28H,2-3,6-13,24H2,(H4,25,26,27)/t17-/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
4056#22416

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.761; 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 · 3086