Molecule card · MolClass #18812

297

297: 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: 18812
InChIKey: CCYAZQNUNYWFGW-IAXKEJLGSA-N
Canonical SMILES: NC(=N)NCCCC(C=O)NC(=O)CNC(=O)C(CCCNC(=N)N)NS(=O)(=O)CCc2cccc1ccccc12
Standard InChI: InChI=1S/C26H39N9O5S/c27-25(28)31-13-4-9-20(17-36)34-23(37)16-33-24(38)22(11-5-14-32-26(29)30)35-41(39,40)15-12-19-8-3-7-18-6-1-2-10-21(18)19/h1-3,6-8,10,17,20,22,35H,4-5,9,11-16H2,(H,33,38)(H,34,37)(H4,27,28,31)(H4,29,30,32)/t20?,22-/m0/s1
Stored Murcko scaffold: c1ccc2ccccc2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 253.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.712 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.479; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 297