Molecule card · MolClass #21259

2832

2832: 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: 21259
InChIKey: HJPWRDMWCBCSDO-NRFANRHFSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CC(=O)CN3CCCCC(NS(=O)(=O)Cc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C23H28N4O4S/c24-22(25)19-11-9-17(10-12-19)14-20(28)15-27-13-5-4-8-21(23(27)29)26-32(30,31)16-18-6-2-1-3-7-18/h1-3,6-7,9-12,21,26H,4-5,8,13-16H2,(H3,24,25)/t21-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]Cc2ccccc2)CCCC1)Cc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.359; 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 · 2832