Molecule card · MolClass #20885

2437

2437: 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: 20885
InChIKey: TXFBQASYRLLGFY-MHZLTWQESA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(Cc2ccc(CN)cc2)NS(=O)(=O)c3ccc(cc3)C4CCCCC4
Standard InChI: InChI=1S/C28H39N3O3S/c1-31(25-9-5-6-10-25)28(32)27(19-21-11-13-22(20-29)14-12-21)30-35(33,34)26-17-15-24(16-18-26)23-7-3-2-4-8-23/h11-18,23,25,27,30H,2-10,19-20,29H2,1H3/t27-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccc(cc1)C2CCCCC2)Cc3ccccc3)C4CCCC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.309; 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 · 2437