Molecule card · MolClass #20375

1904

1904: 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: 20375
InChIKey: NTFFXRJUYAYHCL-INIZCTEOSA-N
Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C19H27F3N6O4S/c1-13(29)27-8-10-28(11-9-27)17(30)16(6-3-7-25-18(23)24)26-33(31,32)15-5-2-4-14(12-15)19(20,21)22/h2,4-5,12,16,26H,3,6-11H2,1H3,(H4,23,24,25)/t16-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]CNSc2ccccc2)CC1

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.

1912#20383
3094#21512
4581#22921

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.968; 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 · 1904