Molecule card · MolClass #20382

1911

1911: 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: 20382
InChIKey: KADIXGVHPDCHPF-AWEZNQCLSA-N
Canonical SMILES: NC(=N)NCCCC(NS(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)N2CCNCC2
Standard InChI: InChI=1S/C17H25F3N6O3S/c18-17(19,20)12-3-1-4-13(11-12)30(28,29)25-14(5-2-6-24-16(21)22)15(27)26-9-7-23-8-10-26/h1,3-4,11,14,23,25H,2,5-10H2,(H4,21,22,24)/t14-/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
1919#20390
3081#21499
3086#21504
4056#22416

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.94; 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 · 1911