Molecule card · MolClass #19857

1368

1368: 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: 19857
InChIKey: HXMWDYDZLGDEEK-MOPGFXCFSA-N
Canonical SMILES: CS(=O)(=O)NC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NCC2CCN(CC2)C(=N)NO)
Standard InChI: InChI=1S/C22H34N6O5S/c1-34(32,33)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)24-15-17-9-12-27(13-10-17)22(23)25-31/h2-4,6-7,17-19,26,31H,5,8-15H2,1H3,(H2,23,25)(H,24,29)/t18-,19+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2[CH]NCC3CCNCC3

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.

2417#20865
4689#23022

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.61 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.643; 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 · 1368