Molecule card · MolClass #23409

2092

2092: 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: 23409
InChIKey: MOFAGBSSUWKFIS-NVXWUHKLSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCC2CNC(N)=NC2(C))
Standard InChI: InChI=1S/C21H28N6O4S/c1-14-8-9-18(26-32(30,31)13-16-6-4-3-5-7-16)20(29)27(14)12-19(28)23-10-17-11-24-21(22)25-15(17)2/h3-9,15,17,26H,10-13H2,1-2H3,(H,23,28)(H3,22,24,25)/t15-,17-/m1/s1
Stored Murcko scaffold: N1=CNCC(C1)CN[CH]CN2C=CC=C([CH]2)NSCc3ccccc3

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.

94#19662

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.833; 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 · 2092