Molecule card · MolClass #20045

1570

1570: 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: 20045
InChIKey: AUHFJIQKRJVGEH-VWLOTQADSA-N
Canonical SMILES: CNC(=N)c1ccc(cc1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCCC4
Standard InChI: InChI=1S/C27H32N4O3S/c1-29-26(28)22-12-10-20(11-13-22)18-25(27(32)31-16-6-2-3-7-17-31)30-35(33,34)24-15-14-21-8-4-5-9-23(21)19-24/h4-5,8-15,19,25,30H,2-3,6-7,16-18H2,1H3,(H2,28,29)/t25-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

41#18747
1545#20027
2773#21201
2782#21210
3801#22174
3908#22275
4938#23259

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.717; 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 · 1570