Molecule card · MolClass #18717

20

20: 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: 18717
InChIKey: MFFFXQAPSOMTFZ-SANMLTNESA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(CC#Cc2cccc(N)c2)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C27H29N3O3S/c1-30(24-13-4-5-14-24)27(31)26(15-7-9-20-8-6-12-23(28)18-20)29-34(32,33)25-17-16-21-10-2-3-11-22(21)19-25/h2-3,6,8,10-12,16-19,24,26,29H,4-5,13-15,28H2,1H3/t26-/m0/s1
Stored Murcko scaffold: C(#CCC([CH][N]C1CCCC1)NSc2ccc3ccccc3c2)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.

28#18701
31#18715
18#18723
2053#20521
2078#20546
3184#21601
4435#22780
4771#23099

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.605 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.524; 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 · 20