Molecule card · MolClass #21187

2759

2759: 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: 21187
InChIKey: SHPSDWKABJXDEI-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c3ccc4NCC(CC(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)c4(c3)
Standard InChI: InChI=1S/C23H23N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,16,27H,12-13H2,(H3,24,25)(H,28,29)(H2,26,30,31)
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)N[CH]CC3c4ccccc4NC3

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.289; 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 · 2759