Molecule card · MolClass #22710

4361

4361: 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: 22710
InChIKey: NYKOPIYZICLSFY-RTWAWAEBSA-N
Canonical SMILES: NCc3ccc(cc3(CNC(=O)C2CCCN2(C(=O)C(CCc1ccccn1)NCC(=O)O)))Cl
Standard InChI: InChI=1S/C24H30ClN5O4/c25-18-7-6-16(13-26)17(12-18)14-29-23(33)21-5-3-11-30(21)24(34)20(28-15-22(31)32)9-8-19-4-1-2-10-27-19/h1-2,4,6-7,10,12,20-21,28H,3,5,8-9,11,13-15,26H2,(H,29,33)(H,31,32)/t20-,21+/m1/s1
Stored Murcko scaffold: n1ccccc1CCC[CH]N2CCCC2[CH]NCc3ccccc3

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.

3097#21515

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.98 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.245; 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 · 4361