Structure of molecule 20671

Molecule card · MolClass #20671

1024

1024: 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
20671
InChIKey
GXHLOSIMIREONN-UAPYVXQJSA-N
Canonical SMILES
CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCC2CCC(N)CC2)
Standard InChI
InChI=1S/C22H30N4O4S/c1-16-7-12-20(25-31(29,30)15-18-5-3-2-4-6-18)22(28)26(16)14-21(27)24-13-17-8-10-19(23)11-9-17/h2-7,12,17,19,25H,8-11,13-15,23H2,1H3,(H,24,27)/t17-,19-
Stored Murcko scaffold
S(NC1=CC=CN([CH]1)C[CH]NCC2CCCCC2)Cc3ccccc3

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
129.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
446.565 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.591
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 · 1024