Molecule card · MolClass #22387

4026

4026: 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: 22387
InChIKey: YUKKHGMVJBZQLB-HXUWFJFHSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CNC(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C23H25N5O5S/c24-22(25)17-7-5-15(6-8-17)12-26-21(30)13-27-23(31)20(14-29)28-34(32,33)19-10-9-16-3-1-2-4-18(16)11-19/h1-11,20,28-29H,12-14H2,(H3,24,25)(H,26,30)(H,27,31)/t20-/m1/s1
Stored Murcko scaffold: S(NC[CH]NC[CH]NCc1ccccc1)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.195; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4026