Molecule card · MolClass #18605

57

57: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18605
InChIKey: PYACADUHDHRESY-LSYYVWMOSA-N
Canonical SMILES: Nc1ccc(cc1)C(NS(=O)(=O)c3cnccc3(NC(CO)Cc2ccccc2))C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C29H36FN5O4S/c30-14-10-21-12-16-35(17-13-21)29(37)28(23-6-8-24(31)9-7-23)34-40(38,39)27-19-32-15-11-26(27)33-25(20-36)18-22-4-2-1-3-5-22/h1-9,11,15,19,21,25,28,34,36H,10,12-14,16-18,20,31H2,(H,32,33)/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
2052#20520
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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 569.693 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.115; 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 · 57