Molecule card · MolClass #19028

516

516: 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: 19028
InChIKey: BGKUKTJUWPZWNI-JOCHJYFZSA-N
Canonical SMILES: COC(=N)NS(=O)(=O)c1ccc(cc1)NC(=O)C(Cc2ccccc2)NC(=O)NS(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C25H27N5O7S2/c1-17-8-12-20(13-9-17)39(35,36)30-25(32)28-22(16-18-6-4-3-5-7-18)23(31)27-19-10-14-21(15-11-19)38(33,34)29-24(26)37-2/h3-15,22H,16H2,1-2H3,(H2,26,29)(H,27,31)(H2,28,30,32)/t22-/m1/s1
Stored Murcko scaffold: S(N[CH]NC([CH]Nc1ccccc1)Cc2ccccc2)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.

503#19015
4804#23132

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 200.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 573.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.117; 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 · 516