Molecule card · MolClass #19557

1068

1068: 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: 19557
InChIKey: YYBTWQPBNZCADF-KRWDZBQOSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c3ccc(c2ccccn2)s3)C4(=O)
Standard InChI: InChI=1S/C21H21N5O3S2/c22-20(23)15-5-3-4-14(12-15)13-26-11-9-17(21(26)27)25-31(28,29)19-8-7-18(30-19)16-6-1-2-10-24-16/h1-8,10,12,17,25H,9,11,13H2,(H3,22,23)/t17-/m0/s1
Stored Murcko scaffold: n1ccccc1-c2sc(SNC3[CH]N(Cc4ccccc4)CC3)cc2

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.649; 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 · 1068