Structure of molecule 22290

Molecule card · MolClass #22290

3923

3923: 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
22290
InChIKey
ZYXACBPEINZYAF-UHFFFAOYSA-N
Canonical SMILES
O=C(CNC(=O)c1ccc(Cl)s1)Nc2ccc(cc2)N3CCOCC3(=O)
Standard InChI
InChI=1S/C17H16ClN3O4S/c18-14-6-5-13(26-14)17(24)19-9-15(22)20-11-1-3-12(4-2-11)21-7-8-25-10-16(21)23/h1-6H,7-10H2,(H,19,24)(H,20,22)
Stored Murcko scaffold
O1C[CH]N(c2ccc(cc2)N[CH]CN[CH]c3sccc3)CC1

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
115.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.846 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.142
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 · 3923