Molecule card · MolClass #23323

5006

5006: 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: 23323
InChIKey: NWPZUULDPCZPBE-BEQMOXJMSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C=C3CC(CC(=Cc2ccc(cc2)C(=N)N)C3(=O))C(=O)O
Standard InChI: InChI=1S/C23H22N4O3/c24-21(25)15-5-1-13(2-6-15)9-17-11-19(23(29)30)12-18(20(17)28)10-14-3-7-16(8-4-14)22(26)27/h1-10,19H,11-12H2,(H3,24,25)(H3,26,27)(H,29,30)/b17-9+,18-10+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CCC2

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.

1914225#12646
1395#19884
1399#19888
1400#19889
1412#19901
1421#19910
2797#21225
4252#22604

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.562; 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 · 5006