Molecule card · MolClass #20381

1910

1910: 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: 20381
InChIKey: PYPZCOGACTWQBT-HNNXBMFYSA-N
Canonical SMILES: Cc1cccc(c1)S(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCOCC2
Standard InChI: InChI=1S/C17H27N5O4S/c1-13-4-2-5-14(12-13)27(24,25)21-15(6-3-7-20-17(18)19)16(23)22-8-10-26-11-9-22/h2,4-5,12,15,21H,3,6-11H2,1H3,(H4,18,19,20)/t15-/m0/s1
Stored Murcko scaffold: O1CCN([CH]CNSc2ccccc2)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.

1918#20389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.648; 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 · 1910