Molecule card · MolClass #20557

2089

2089: 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: 20557
InChIKey: NARAZZSRADOLSU-FIBWVYCGSA-N
Canonical SMILES: CCNc1ccc(cc1)C(NS(=O)(=O)c3cnccc3(NC(CO)Cc2ccccc2))C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C31H40FN5O4S/c1-2-34-26-10-8-25(9-11-26)30(31(39)37-18-14-23(12-16-32)15-19-37)36-42(40,41)29-21-33-17-13-28(29)35-27(22-38)20-24-6-4-3-5-7-24/h3-11,13,17,21,23,27,30,34,36,38H,2,12,14-16,18-20,22H2,1H3,(H,33,35)/t27-,30-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)c4ccccc4)c1

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.

54#18576
57#18605
2052#20520
2085#20553
2124#20591
3802#22175
4134#22492

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 597.746 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.001; 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 · 2089