Molecule card · MolClass #22631

4279

4279: 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: 22631
InChIKey: ZFNQXQUKXTVLLO-MSOLQXFVSA-N
Canonical SMILES: NC(=N)c3cc(CNC(=O)C2C=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))sc3
Standard InChI: InChI=1S/C22H31N5O4S/c23-20(24)15-10-16(32-13-15)11-26-21(30)18-7-4-8-27(18)22(31)17(25-12-19(28)29)9-14-5-2-1-3-6-14/h4,7,10,13-14,17-18,25H,1-3,5-6,8-9,11-12H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,18+/m1/s1
Stored Murcko scaffold: s1cccc1CN[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.

1831#20305
1833#20307
1836#20310
1837#20311
1852#20326
3067#21486
3330#21736

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: -0.591; 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 · 4279