Molecule card · MolClass #21596

3179

3179: 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: 21596
InChIKey: QZQQGWLVAUEZSU-DIMJTDRSSA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CN2C=CC(CCc1ccccc1)=C(NS(=O)(=O)CC(F)(F)F)C2(=O))C3(O)
Standard InChI: InChI=1S/C23H29F3N6O5S/c24-23(25,26)14-38(36,37)30-19-16(9-8-15-5-2-1-3-6-15)10-12-31(21(19)35)13-18(33)29-17-7-4-11-32(20(17)34)22(27)28/h1-3,5-6,10,12,17,20,30,34H,4,7-9,11,13-14H2,(H3,27,28)(H,29,33)/t17-,20?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCC=2C=CN([CH]C2)C[CH]NC3CNCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.801; 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 · 3179