Molecule card · MolClass #20553

2085

2085: 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: 20553
InChIKey: QPLYZOISWZLLNE-LSYYVWMOSA-N
Canonical SMILES: OCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(c3ccccc3)C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C29H35FN4O4S/c30-15-11-22-13-17-34(18-14-22)29(36)28(24-9-5-2-6-10-24)33-39(37,38)27-20-31-16-12-26(27)32-25(21-35)19-23-7-3-1-4-8-23/h1-10,12,16,20,22,25,28,33,35H,11,13-15,17-19,21H2,(H,31,32)/t25-,28-/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
2089#20557
2124#20591
3802#22175
4134#22492

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.678 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.932; 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 · 2085