Molecule card · MolClass #20919

2478

2478: 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: 20919
InChIKey: WXGVLBLPMZPYCV-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCN(CC4)C(=O)Oc5ccccc5
Standard InChI: InChI=1S/C31H31N5O5S/c32-29(33)25-10-6-7-22(19-25)20-28(34-42(39,40)27-14-13-23-8-4-5-9-24(23)21-27)30(37)35-15-17-36(18-16-35)31(38)41-26-11-2-1-3-12-26/h1-14,19,21,28,34H,15-18,20H2,(H3,32,33)
Stored Murcko scaffold: O([CH]N1CCN([CH]C(NSc2ccc3ccccc3c2)Cc4ccccc4)CC1)c5ccccc5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.201; 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 · 2478