Structure of molecule 20842

Molecule card · MolClass #20842

2394

2394: 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
20842
InChIKey
ASNZDVQVMZCLKA-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1cccc(c1)OC(C(=O)Nc2ccc(cc2)C(=O)N3CCCC3)c4ccccc4
Standard InChI
InChI=1S/C26H26N4O3/c27-24(28)20-9-6-10-22(17-20)33-23(18-7-2-1-3-8-18)25(31)29-21-13-11-19(12-14-21)26(32)30-15-4-5-16-30/h1-3,6-14,17,23H,4-5,15-16H2,(H3,27,28)(H,29,31)
Stored Murcko scaffold
O(c1ccccc1)C([CH]Nc2ccc(cc2)[CH]N3CCCC3)c4ccccc4

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
6
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
108.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
442.511 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.913
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 · 2394