Molecule card · MolClass #18643

24

24: 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: 18643
InChIKey: VYPFJVYVLHXXNE-MHZLTWQESA-N
Canonical SMILES: CNc4ccc(C#CCC(NS(=O)(=O)c1ccc2CCCCc2(c1))C(=O)N(C)C3CCCC3)cc4
Standard InChI: InChI=1S/C28H35N3O3S/c1-29-24-17-14-21(15-18-24)8-7-13-27(28(32)31(2)25-11-5-6-12-25)30-35(33,34)26-19-16-22-9-3-4-10-23(22)20-26/h14-20,25,27,29-30H,3-6,9-13H2,1-2H3/t27-/m0/s1
Stored Murcko scaffold: C(#CCC([CH][N]C1CCCC1)NSc2ccc3c(c2)CCCC3)c4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.183; 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 · 24