Structure of molecule 20389

Molecule card · MolClass #20389

1918

1918: 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
20389
InChIKey
JHXDEJZWYVGVKE-AWEZNQCLSA-N
Canonical SMILES
NC(=N)NCCCC(NS(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)N2CCOCC2
Standard InChI
InChI=1S/C17H24F3N5O4S/c18-17(19,20)12-3-1-4-13(11-12)30(27,28)24-14(5-2-6-23-16(21)22)15(26)25-7-9-29-10-8-25/h1,3-4,11,14,24H,2,5-10H2,(H4,21,22,23)/t14-/m0/s1
Stored Murcko scaffold
O1CCN([CH]CNSc2ccccc2)CC1

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
145.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.136
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 · 1918