Molecule card · MolClass #22264

3897

3897: 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: 22264
InChIKey: YDZKAPODFAOHFP-VTEPJNGRSA-N
Canonical SMILES: NC(=N)NCCCC(C=O)NC(=O)C3CCCN3(C(=O)C1CC2CCCCC2(CN1))
Standard InChI: InChI=1S/C21H36N6O3/c22-21(23)24-9-3-7-16(13-28)26-19(29)18-8-4-10-27(18)20(30)17-11-14-5-1-2-6-15(14)12-25-17/h13-18,25H,1-12H2,(H,26,29)(H4,22,23,24)/t14-,15+,16-,17?,18-/m0/s1
Stored Murcko scaffold: [CH](N1CCCC1)C2NCC3CCCCC3C2

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 · 3897