Molecule card · MolClass #23019

4685

4685: 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: 23019
InChIKey: UWYVWDFZUZQMQE-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)C(Cc1cccc(c1)C(N)N)NC(=O)CNS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C23H27N5O4S/c1-26-23(30)20(12-15-5-4-8-18(11-15)22(24)25)28-21(29)14-27-33(31,32)19-10-9-16-6-2-3-7-17(16)13-19/h2-11,13,20,22,27H,12,14,24-25H2,1H3,(H,26,30)(H,28,29)
Stored Murcko scaffold: S(NC[CH]NCCc1ccccc1)c2ccc3ccccc3c2

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.

3285#21697

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.038; 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 · 4685