Molecule card · MolClass #20579

2112

2112: 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: 20579
InChIKey: GVMSYYQSSUXFQT-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(Cc2c(C)ncn2(CC(=O)NC(C)(C)CN))
Standard InChI: InChI=1S/C24H32N6O4S/c1-17-10-11-20(28-35(33,34)14-19-8-6-5-7-9-19)23(32)30(17)12-21-18(2)26-16-29(21)13-22(31)27-24(3,4)15-25/h5-11,16,28H,12-15,25H2,1-4H3,(H,27,31)
Stored Murcko scaffold: n1c[nH]c(c1)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.

2036#20507
2084#20552
2114#20581
2115#20582
2039#20682
3148#21566
4296#22647
2118#23405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.491; 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 · 2112