Molecule card · MolClass #19962

1474

1474: 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: 19962
InChIKey: JNGWPAXVXOJMED-UHFFFAOYSA-N
Canonical SMILES: Nc1nccc2cc(ccc12)CC(NC(=O)CNS(=O)(=O)c3ccc4ccccc4(c3))C(=O)N5CCCCC5
Standard InChI: InChI=1S/C29H31N5O4S/c30-28-25-11-8-20(16-23(25)12-13-31-28)17-26(29(36)34-14-4-1-5-15-34)33-27(35)19-32-39(37,38)24-10-9-21-6-2-3-7-22(21)18-24/h2-3,6-13,16,18,26,32H,1,4-5,14-15,17,19H2,(H2,30,31)(H,33,35)
Stored Murcko scaffold: n1ccc2cc(ccc2c1)CC([CH]N3CCCCC3)N[CH]CNSc4ccc5ccccc5c4

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: 142.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.383; 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 · 1474