Molecule card · MolClass #21568

3150

3150: 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: 21568
InChIKey: JQJUMVFWWUFZGA-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(Cc3c(C)ncn3(CC(=O)NC2CC(N)C2))
Standard InChI: InChI=1S/C24H30N6O4S/c1-16-8-9-21(28-35(33,34)14-18-6-4-3-5-7-18)24(32)30(16)12-22-17(2)26-15-29(22)13-23(31)27-20-10-19(25)11-20/h3-9,15,19-20,28H,10-14,25H2,1-2H3,(H,27,31)
Stored Murcko scaffold: n1cc(n(c1)C[CH]NC2CCC2)CN3C=CC=C([CH]3)NSCc4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.194; 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 · 3150