Molecule card · MolClass #21644

3230

3230: 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: 21644
InChIKey: DVKCHTQFYTXMIO-VWLOTQADSA-N
Canonical SMILES: CN(C)c4cccc1c4(cccc1S(=O)(=O)NC(Cc2ccc(CN)cc2)C(=O)N(C)C3CCCC3)
Standard InChI: InChI=1S/C28H36N4O3S/c1-31(2)26-12-6-11-24-23(26)10-7-13-27(24)36(34,35)30-25(18-20-14-16-21(19-29)17-15-20)28(33)32(3)22-8-4-5-9-22/h6-7,10-17,22,25,30H,4-5,8-9,18-19,29H2,1-3H3/t25-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1cccc2ccccc12)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.

4436#22781
4437#22782

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 104.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.678 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.012; 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 · 3230