Structure of molecule 19222

Molecule card · MolClass #19222

712

712: 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
19222
InChIKey
AIKZCPCLXWGIAG-IFMALSPDSA-N
Canonical SMILES
NC(=N)c1ccc(cc1)OCCC2CCCCN2C(=O)C(CC3CCCCC3)NCC(=O)O
Standard InChI
InChI=1S/C25H38N4O4/c26-24(27)19-9-11-21(12-10-19)33-15-13-20-8-4-5-14-29(20)25(32)22(28-17-23(30)31)16-18-6-2-1-3-7-18/h9-12,18,20,22,28H,1-8,13-17H2,(H3,26,27)(H,30,31)/t20-,22-/m1/s1
Stored Murcko scaffold
O(c1ccccc1)CCC2N([CH]CCC3CCCCC3)CCCC2

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
128.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
458.595 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.278
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 · 712