Molecule card · MolClass #19179

669

669: 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: 19179
InChIKey: HRGKDTRCXPZMHG-AFJQURTJSA-N
Canonical SMILES: CS(=O)(=O)NC2(CCCN(CC(=O)NC1CCCN(C(=N)N)C1(O))C2(=O))(Cc3ccccc3)
Standard InChI: InChI=1S/C21H32N6O5S/c1-33(31,32)25-21(13-15-7-3-2-4-8-15)10-6-11-26(19(21)30)14-17(28)24-16-9-5-12-27(18(16)29)20(22)23/h2-4,7-8,16,18,25,29H,5-6,9-14H2,1H3,(H3,22,23)(H,24,28)/t16-,18?,21?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N(C[CH]NC3CNCCC3)CCC2

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.

661#19171
2444#20891
3848#22220
4484#22828

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; 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: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.653; 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 · 669