Molecule card · MolClass #20329

1855

1855: 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: 20329
InChIKey: RAQOKYMWHQDDKF-SJORKVTESA-N
Canonical SMILES: NC(=N)c3cc(CNC(=O)C2C=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))cs3
Standard InChI: InChI=1S/C22H31N5O4S/c23-20(24)18-10-15(13-32-18)11-26-21(30)17-7-4-8-27(17)22(31)16(25-12-19(28)29)9-14-5-2-1-3-6-14/h4,7,10,13-14,16-17,25H,1-3,5-6,8-9,11-12H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1
Stored Murcko scaffold: s1ccc(c1)CN[CH]C2C=CCN2[CH]CCC3CCCCC3

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: 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: 176.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.554; 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 · 1855