Structure of molecule 20654

Molecule card · MolClass #20654

2025

2025: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
20654
InChIKey
GHCPCZIUEYRYJT-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)S(=O)(=O)NC2=CC=C(C)N(CC(=O)NCCONC(=N)N)C2(=O)
Standard InChI
InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)
Stored Murcko scaffold
n1cccc(c1)NSc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
175.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.487 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.191
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 · 2025