Molecule card · MolClass #22364

4000

4000: 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: 22364
InChIKey: AWWJKLUXUPMJND-AWEZNQCLSA-N
Canonical SMILES: NC(=N)c1ccc(O)c(c1)CN4CCC(NS(=O)(=O)c3cc2cnccc2s3)C4(=O)
Standard InChI: InChI=1S/C19H19N5O4S2/c20-18(21)11-1-2-15(25)13(7-11)10-24-6-4-14(19(24)26)23-30(27,28)17-8-12-9-22-5-3-16(12)29-17/h1-3,5,7-9,14,23,25H,4,6,10H2,(H3,20,21)/t14-/m0/s1
Stored Murcko scaffold: n1ccc2sc(SNC3[CH]N(Cc4ccccc4)CC3)cc2c1

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.

2436#20884
2608#21039

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.927; 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 · 4000