Molecule card · MolClass #22031

3639

3639: 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: 22031
InChIKey: VNEQUOUVFXAVMH-SANMLTNESA-N
Canonical SMILES: CCCc1ccc(cc1)S(=O)(=O)NC(CC#Cc2ccc(cc2)NC)C(=O)N(C)C3CCCC3
Standard InChI: InChI=1S/C27H35N3O3S/c1-4-8-21-15-19-25(20-16-21)34(32,33)29-26(27(31)30(3)24-10-5-6-11-24)12-7-9-22-13-17-23(28-2)18-14-22/h13-20,24,26,28-29H,4-6,8,10-12H2,1-3H3/t26-/m0/s1
Stored Murcko scaffold: C(#CCC([CH][N]C1CCCC1)NSc2ccccc2)c3ccccc3

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: 86.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.191; 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 · 3639