Structure of molecule 22628

Molecule card · MolClass #22628

4276

4276: 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
22628
InChIKey
OVMVSMLTWVJHCN-UHFFFAOYSA-N
Canonical SMILES
CCOc1cc(cc(c1)C(Nc2ccc(cc2)C(=N)N)C(=O)O)OC3CCN(C)CC3
Standard InChI
InChI=1S/C23H30N4O4/c1-3-30-19-12-16(13-20(14-19)31-18-8-10-27(2)11-9-18)21(23(28)29)26-17-6-4-15(5-7-17)22(24)25/h4-7,12-14,18,21,26H,3,8-11H2,1-2H3,(H3,24,25)(H,28,29)
Stored Murcko scaffold
O(c1cccc(c1)CNc2ccccc2)C3CCNCC3

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
120.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
426.51 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.718
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 · 4276