Molecule card · MolClass #19687

1198

1198: 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: 19687
InChIKey: YYNFHJMUVPPACT-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC3OCCN(NS(=O)(=O)Cc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C21H25N5O5S/c22-20(23)17-8-6-15(7-9-17)13-24-19(27)12-18-21(28)26(10-11-31-18)25-32(29,30)14-16-4-2-1-3-5-16/h1-9,18,25H,10-14H2,(H3,22,23)(H,24,27)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)NSCc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.473; 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 · 1198