Structure of molecule 20608

Molecule card · MolClass #20608

2144

2144: 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
20608
InChIKey
RBXLABNLPAAXCE-UHFFFAOYSA-N
Canonical SMILES
CC3=CN=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCc2ccc(C(=N)N)s2)
Standard InChI
InChI=1S/C21H24N6O2S/c1-14-11-26-20(24-10-9-15-5-3-2-4-6-15)21(29)27(14)13-18(28)25-12-16-7-8-17(30-16)19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H3,22,23)(H,24,26)(H,25,28)
Stored Murcko scaffold
N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3sccc3

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
151.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.521 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.855
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 · 2144