Molecule card · MolClass #22261

3894

3894: 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: 22261
InChIKey: WCLPXKIYRNURPD-KFGODFMUSA-N
Canonical SMILES: NC(=N)NCCCC(C=O)NC(=O)C3CCCN3(C(=O)C2NCCC1CCCCC12)
Standard InChI: InChI=1S/C21H36N6O3/c22-21(23)25-10-3-6-15(13-28)26-19(29)17-8-4-12-27(17)20(30)18-16-7-2-1-5-14(16)9-11-24-18/h13-18,24H,1-12H2,(H,26,29)(H4,22,23,25)/t14-,15-,16-,17-,18+/m0/s1
Stored Murcko scaffold: [CH](N1CCCC1)C2NCCC3CCCCC23

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.711; 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 · 3894