Molecule card · MolClass #20520

2052

2052: 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: 20520
InChIKey: KRSBRUPKOKPQSB-WNJJXGMVSA-N
Canonical SMILES: CNc1ccc(cc1)C(NS(=O)(=O)c3cnccc3(NC(CO)Cc2ccccc2))C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C30H38FN5O4S/c1-32-25-9-7-24(8-10-25)29(30(38)36-17-13-22(11-15-31)14-18-36)35-41(39,40)28-20-33-16-12-27(28)34-26(21-37)19-23-5-3-2-4-6-23/h2-10,12,16,20,22,26,29,32,35,37H,11,13-15,17-19,21H2,1H3,(H,33,34)/t26-,29-/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
2085#20553
2089#20557
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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 583.719 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.578; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2052