Structure of molecule 20835

Molecule card · MolClass #20835

2387

2387: 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
20835
InChIKey
FCCJGNOUIYGKAC-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C1(CC1)c2ccc4c(c2)N=C(Cc3ccc(cc3)C(=N)N)C(=O)N4(C)
Standard InChI
InChI=1S/C23H24N4O3/c1-3-30-22(29)23(10-11-23)16-8-9-19-17(13-16)26-18(21(28)27(19)2)12-14-4-6-15(7-5-14)20(24)25/h4-9,13H,3,10-12H2,1-2H3,(H3,24,25)
Stored Murcko scaffold
n1cc(nc2cc(ccc12)C3CC3)Cc4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
108.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.463 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.602
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 · 2387