Molecule card · MolClass #23001

4667

4667: 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: 23001
InChIKey: OGPZZSRTWGPAJE-JMDAGXMHSA-N
Canonical SMILES: COC(=O)c3ccccc3(CS(=O)(=O)NC2CCCCN(CC(=O)NC1CCCC(C(=N)N)C1(O))C2(=O))
Standard InChI: InChI=1S/C24H35N5O7S/c1-36-24(33)16-8-3-2-7-15(16)14-37(34,35)28-19-10-4-5-12-29(23(19)32)13-20(30)27-18-11-6-9-17(21(18)31)22(25)26/h2-3,7-8,17-19,21,28,31H,4-6,9-14H2,1H3,(H3,25,26)(H,27,30)/t17?,18-,19-,21?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CCCCC2)CCCC1)Cc3ccccc3

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.

2749#21177
4022#22383

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 200.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.173; 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 · 4667