Molecule card · MolClass #21548

3130

3130: 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: 21548
InChIKey: ZPSJUJRQJVQURK-YADHBBJMSA-N
Canonical SMILES: NCc3ccc(cc3(CNC(=O)C2CCCN2(C(=O)C(CCc1ccc(O)cc1)NCC(=O)O)))Cl
Standard InChI: InChI=1S/C25H31ClN4O5/c26-19-7-6-17(13-27)18(12-19)14-29-24(34)22-2-1-11-30(22)25(35)21(28-15-23(32)33)10-5-16-3-8-20(31)9-4-16/h3-4,6-9,12,21-22,28,31H,1-2,5,10-11,13-15,27H2,(H,29,34)(H,32,33)/t21-,22+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCCc3ccccc3)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.

1940#20411

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.991 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.488; 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 · 3130