Molecule card · MolClass #21987

3593

3593: 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: 21987
InChIKey: QASUVWNUUZGVCY-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCc2ccc(cc2(C1))S(=O)(=O)NC3(CCN(CC3)c4ccncc4)C(=O)O
Standard InChI: InChI=1S/C21H26N6O4S/c22-20(23)27-10-5-15-1-2-18(13-16(15)14-27)32(30,31)25-21(19(28)29)6-11-26(12-7-21)17-3-8-24-9-4-17/h1-4,8-9,13,25H,5-7,10-12,14H2,(H3,22,23)(H,28,29)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(NSc3ccc4c(c3)CNCC4)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: 10; 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: 161.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.694; 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 · 3593