Structure of molecule 22581

Molecule card · MolClass #22581

4229

4229: 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
22581
InChIKey
NAWLBHDYCGRLJX-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(cc(c1)C(=O)N(CC2CC2)Cc3ccoc3)OCCCON=C(N)N
Standard InChI
InChI=1S/C21H28N4O4/c1-15-9-18(11-19(10-15)28-6-2-7-29-24-21(22)23)20(26)25(12-16-3-4-16)13-17-5-8-27-14-17/h5,8-11,14,16H,2-4,6-7,12-13H2,1H3,(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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
116.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
400.472 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.945
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 · 4229