Molecule card · MolClass #21728

3321

3321: 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: 21728
InChIKey: QTGRXIGBXXVLEH-QGZVFWFLSA-N
Canonical SMILES: CC2=CC=C(NS(=O)(=O)Cc1ccccc1(F))C(=O)N2(CC(=O)NC(CCCN=C(N)N)C(=O)O)
Standard InChI: InChI=1S/C21H27FN6O6S/c1-13-8-9-16(27-35(33,34)12-14-5-2-3-6-15(14)22)19(30)28(13)11-18(29)26-17(20(31)32)7-4-10-25-21(23)24/h2-3,5-6,8-9,17,27H,4,7,10-12H2,1H3,(H,26,29)(H,31,32)(H4,23,24,25)/t17-/m1/s1
Stored Murcko scaffold: n1cccc(c1)NSCc2ccccc2

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.

88#18607
106#18625
4374#22723

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.982; 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 · 3321