Molecule card · MolClass #22385

4024

4024: 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: 22385
InChIKey: QCOOXVOPOLPGRJ-SANMLTNESA-N
Canonical SMILES: NCc1ccc(cc1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)NCc4ccccc4
Standard InChI: InChI=1S/C27H27N3O3S/c28-18-21-12-10-20(11-13-21)16-26(27(31)29-19-22-6-2-1-3-7-22)30-34(32,33)25-15-14-23-8-4-5-9-24(23)17-25/h1-15,17,26,30H,16,18-19,28H2,(H,29,31)/t26-/m0/s1
Stored Murcko scaffold: S(NC([CH]NCc1ccccc1)Cc2ccccc2)c3ccc4ccccc4c3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.112; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4024