Molecule card · MolClass #20710

2258

2258: 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: 20710
InChIKey: LWKKBNUBVJLVAR-QFIPXVFZSA-N
Canonical SMILES: COc1ccc2cc(ccc2(c1))S(=O)(=O)NC(Cc3ccc(C(=N)N)s3)C(=O)N(C)C4CCCC4
Standard InChI: InChI=1S/C25H30N4O4S2/c1-29(18-5-3-4-6-18)25(30)22(15-20-10-12-23(34-20)24(26)27)28-35(31,32)21-11-8-16-13-19(33-2)9-7-17(16)14-21/h7-14,18,22,28H,3-6,15H2,1-2H3,(H3,26,27)/t22-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2ccccc2c1)Cc3sccc3)C4CCCC4

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.

431#18944
2270#20722

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 162.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.893; 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 · 2258