Molecule card · MolClass #22980

4645

4645: 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: 22980
InChIKey: SFQMAWFBVWSKSI-FQEVSTJZSA-N
Canonical SMILES: CCOc1ccc2cc(ccc2(n1))S(=O)(=O)NC4CCN(Cc3cccc(c3)C(=N)N)C4(=O)
Standard InChI: InChI=1S/C23H25N5O4S/c1-2-32-21-9-6-16-13-18(7-8-19(16)26-21)33(30,31)27-20-10-11-28(23(20)29)14-15-4-3-5-17(12-15)22(24)25/h3-9,12-13,20,27H,2,10-11,14H2,1H3,(H3,24,25)/t20-/m0/s1
Stored Murcko scaffold: n1cccc2cc(SNC3[CH]N(Cc4ccccc4)CC3)ccc12

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.

759#19268
3344#21750
4825#23153

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.354; 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 · 4645