Structure of molecule 20439

Molecule card · MolClass #20439

1968

1968: 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
20439
InChIKey
NUJNUGQNJZROPN-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(OC)c(c1)S(=O)(=O)N2CCC(CC2)N(Cc3ccc4ccc(cc4(c3))C(=N)N)S(C)(=O)=O
Standard InChI
InChI=1S/C26H32N4O6S2/c1-35-23-8-9-24(36-2)25(16-23)38(33,34)29-12-10-22(11-13-29)30(37(3,31)32)17-18-4-5-19-6-7-20(26(27)28)15-21(19)14-18/h4-9,14-16,22H,10-13,17H2,1-3H3,(H3,27,28)
Stored Murcko scaffold
S(c1ccccc1)N2CCC(NCc3ccc4ccccc4c3)CC2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
159.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
560.689 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.516
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 · 1968