Molecule card · MolClass #20939

2498

2498: 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: 20939
InChIKey: LLZNZOUKCHIYKS-BBBLOLIVSA-N
Canonical SMILES: NC(=N)CCCCC2C(=O)OC1CCCC12
Standard InChI: InChI=1S/C12H20N2O2/c13-11(14)7-2-1-4-9-8-5-3-6-10(8)16-12(9)15/h8-10H,1-7H2,(H3,13,14)/t8-,9-,10+/m1/s1
Stored Murcko scaffold: O1[CH]CC2CCCC12

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.

3184#17636
842#19348
889#19390
2525#20965
4210#22562
103250803#25346

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 224.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.684; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2498