Molecule card · MolClass #19658

1169

1169: 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: 19658
InChIKey: CWGSMPMUFUDPTQ-JXFKEZNVSA-N
Canonical SMILES: CN(CC(=O)O)C(=O)C(CC(=O)NCC1CCCN(C1)C(=N)N)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C24H32N6O6S/c1-29(15-22(32)33)23(34)20(12-21(31)27-13-16-5-4-10-30(14-16)24(25)26)28-37(35,36)19-9-8-17-6-2-3-7-18(17)11-19/h2-3,6-9,11,16,20,28H,4-5,10,12-15H2,1H3,(H3,25,26)(H,27,31)(H,32,33)/t16-,20-/m0/s1
Stored Murcko scaffold: S(NCC[CH]NCC1CNCCC1)c2ccc3ccccc3c2

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.

2733#21161
3585#21979
3623#22016

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.614 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.872; 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 · 1169