Structure of molecule 19620

Molecule card · MolClass #19620

1131

1131: 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
19620
InChIKey
GZLAIHVWGRPOIY-UHFFFAOYSA-N
Canonical SMILES
NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N(CC2CC2)Cc3ccoc3
Standard InChI
InChI=1S/C20H25ClN4O4/c21-17-8-16(9-18(10-17)28-5-1-6-29-24-20(22)23)19(26)25(11-14-2-3-14)12-15-4-7-27-13-15/h4,7-10,13-14H,1-3,5-6,11-12H2,(H4,22,23,24)
Stored Murcko scaffold
o1ccc(c1)CN([CH]c2ccccc2)CC3CC3

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
113.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
420.891 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.424
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 · 1131