Molecule card · MolClass #22462

4103

4103: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22462
InChIKey: Not recorded
Canonical SMILES: CN(C)C(=O)C3CCC(NC(=O)c1cc2cc(ccc2([nH]1))Cl)C(C3)NC(=O)c5nc4CCN(C)Cc4s5
Standard InChI: null
Stored Murcko scaffold: n1c(sc2c1CCNC2)[CH]NC3CCCCC3N[CH]c4cc5ccccc5[nH]4

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.

1988#20459
3095#21513
4587#22927

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.083 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.44; 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 · 4103