Molecule card · MolClass #21500

3082

3082: 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: 21500
InChIKey: SYFPZSHZNZUQOD-KRWDZBQOSA-N
Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c3cccc2CCCNc23
Standard InChI: InChI=1S/C21H33N7O4S/c1-15(29)27-11-13-28(14-12-27)20(30)17(7-4-10-25-21(22)23)26-33(31,32)18-8-2-5-16-6-3-9-24-19(16)18/h2,5,8,17,24,26H,3-4,6-7,9-14H2,1H3,(H4,22,23,25)/t17-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]CNSc2cccc3c2NCCC3)CC1

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: 11; 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: 169.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.598 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.751; 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 · 3082