Molecule card · MolClass #19951

1463

1463: 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: 19951
InChIKey: XNXCMXBYEINFES-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CNS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C20H20N4O3S/c21-20(22)16-7-5-14(6-8-16)12-23-19(25)13-24-28(26,27)18-10-9-15-3-1-2-4-17(15)11-18/h1-11,24H,12-13H2,(H3,21,22)(H,23,25)
Stored Murcko scaffold: S(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.

1031#19520

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.629; 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 · 1463