Molecule card · MolClass #18828

314

314: 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: 18828
InChIKey: YGQGFDPODIQQBO-ZVAWYAOSSA-N
Canonical SMILES: NC(=N)NCCCC(C=O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CCc1ccccc1
Standard InChI: InChI=1S/C23H37N9O4/c24-22(25)28-12-4-8-17(15-33)31-20(35)14-30-21(36)18(9-5-13-29-23(26)27)32-19(34)11-10-16-6-2-1-3-7-16/h1-3,6-7,15,17-18H,4-5,8-14H2,(H,30,36)(H,31,35)(H,32,34)(H4,24,25,28)(H4,26,27,29)/t17?,18-/m0/s1
Stored Murcko scaffold: c1ccccc1

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: 13; 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: 228.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.4; 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 · 314