Molecule card · MolClass #22492

4134

4134: 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: 22492
InChIKey: HRHRKYASCRBKQN-FIPFOOKPSA-N
Canonical SMILES: Nc1cc(ccc1(O))C(NS(=O)(=O)c3cnccc3(NC(CO)Cc2ccccc2))C(=O)N4CCC(CCF)CC4
Standard InChI: InChI=1S/C29H36FN5O5S/c30-12-8-20-10-14-35(15-11-20)29(38)28(22-6-7-26(37)24(31)17-22)34-41(39,40)27-18-32-13-9-25(27)33-23(19-36)16-21-4-2-1-3-5-21/h1-7,9,13,17-18,20,23,28,34,36-37H,8,10-12,14-16,19,31H2,(H,32,33)/t23-,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
2085#20553
2089#20557
2124#20591
3802#22175

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.138; 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 · 4134