Molecule card · MolClass #22787

4442

4442: 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: 22787
InChIKey: KVEVKZQFTWGBHK-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1cccc2OCCOc12)C(=O)N4(CC(=O)NCc3cnc(N)nc3(C))
Standard InChI: InChI=1S/C23H26N6O6S/c1-14-6-7-18(28-36(32,33)13-16-4-3-5-19-21(16)35-9-8-34-19)22(31)29(14)12-20(30)25-10-17-11-26-23(24)27-15(17)2/h3-7,11,28H,8-10,12-13H2,1-2H3,(H,25,30)(H2,24,26,27)
Stored Murcko scaffold: n1cncc(c1)CN[CH]CN2C=CC=C([CH]2)NSCc3cccc4OCCOc43

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.129; 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 · 4442