Structure of molecule 23260

Molecule card · MolClass #23260

4939

4939: 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
23260
InChIKey
XCGQZVNCVNGBEC-HXUWFJFHSA-N
Canonical SMILES
O=C(CNS(=O)(=O)c1ccccc1)NC(CCNc2ccncc2)C(=O)N3CCCCC3
Standard InChI
InChI=1S/C22H29N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h1,3-4,7-10,12-13,20,25H,2,5-6,11,14-17H2,(H,23,24)(H,26,28)/t20-/m1/s1
Stored Murcko scaffold
n1ccc(cc1)NCCC([CH]N2CCCCC2)N[CH]CNSc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
128.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
459.564 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.888
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 · 4939