Molecule card · MolClass #22063

3672

3672: 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: 22063
InChIKey: KWJVADNYZMUTJY-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc(NS(=O)(=O)c2cccc1ccccc12)c(O)c4(CC(=O)NCc3ccc(cc3)C(=N)N)
Standard InChI: InChI=1S/C27H26N4O4S/c1-17-9-14-23(31-36(34,35)24-8-4-6-19-5-2-3-7-21(19)24)26(33)22(17)15-25(32)30-16-18-10-12-20(13-11-18)27(28)29/h2-14,31,33H,15-16H2,1H3,(H3,28,29)(H,30,32)
Stored Murcko scaffold: S(Nc1cccc(c1)C[CH]NCc2ccccc2)c3cccc4ccccc34

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.978; 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 · 3672