Molecule card · MolClass #19513

286

286: 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: 19513
InChIKey: PGUYNSUWECOWIP-BUSXIPJBSA-N
Canonical SMILES: CC3=NC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NC2CCCN(C(=N)N)C2(O))
Standard InChI: InChI=1S/C20H27N7O5S/c1-13-23-10-16(25-33(31,32)12-14-6-3-2-4-7-14)19(30)27(13)11-17(28)24-15-8-5-9-26(18(15)29)20(21)22/h2-4,6-7,10,15,18,25,29H,5,8-9,11-12H2,1H3,(H3,21,22)(H,24,28)/t15-,18?/m0/s1
Stored Murcko scaffold: N=1C=C([CH]N(C1)C[CH]NC2CNCCC2)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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.175; 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 · 286