Molecule card · MolClass #21297

2876

2876: 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: 21297
InChIKey: BPQSFHAKWPDIHD-FQEVSTJZSA-N
Canonical SMILES: COc1ccc(cc1(OC))S(=O)(=O)NC3CCCCN(CC(=O)Cc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C24H30N4O6S/c1-33-21-11-10-19(14-22(21)34-2)35(31,32)27-20-5-3-4-12-28(24(20)30)15-18(29)13-16-6-8-17(9-7-16)23(25)26/h6-11,14,20,27H,3-5,12-13,15H2,1-2H3,(H3,25,26)/t20-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]Cc2ccccc2)CCCC1)c3ccccc3

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.

1502#19989
4891#23215

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.585 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.929; 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 · 2876