Molecule card · MolClass #20015

1531

1531: 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: 20015
InChIKey: JRPYOHXZWUOKAD-QHCPKHFHSA-N
Canonical SMILES: NCc1ccc(cc1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCC4
Standard InChI: InChI=1S/C24H27N3O3S/c25-17-19-9-7-18(8-10-19)15-23(24(28)27-13-3-4-14-27)26-31(29,30)22-12-11-20-5-1-2-6-21(20)16-22/h1-2,5-12,16,23,26H,3-4,13-15,17,25H2/t23-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCC1)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.

1358#19847
3334#21740

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.05; 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 · 1531