Structure of molecule 22483

Molecule card · MolClass #22483

4125

4125: 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
22483
InChIKey
OMKGSAFABROOEP-SFHVURJKSA-N
Canonical SMILES
O=C(CCC1CCCC1)N3CCCC3(C(=O)NCc2cccc(c2)Cl)
Standard InChI
InChI=1S/C20H27ClN2O2/c21-17-8-3-7-16(13-17)14-22-20(25)18-9-4-12-23(18)19(24)11-10-15-5-1-2-6-15/h3,7-8,13,15,18H,1-2,4-6,9-12,14H2,(H,22,25)/t18-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CN[CH]C2N([CH]CCC3CCCC3)CCC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
49.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.894 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.662
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 · 4125