Molecule card · MolClass #20719

2267

2267: 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: 20719
InChIKey: LDDQGFAZPOJMQP-SQNIBIBYSA-N
Canonical SMILES: CC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2(C(=O)C(N)CC1CCCCC1)
Standard InChI: InChI=1S/C21H38N6O3/c1-14(28)17(9-5-11-25-21(23)24)26-19(29)18-10-6-12-27(18)20(30)16(22)13-15-7-3-2-4-8-15/h15-18H,2-13,22H2,1H3,(H,26,29)(H4,23,24,25)/t16-,17+,18+/m1/s1
Stored Murcko scaffold: [CH](N1CCCC1)CCC2CCCCC2

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.

1083#19572
1244#19733
1302#19791
4244#22596
4527#22869
4853#23178

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.566 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.269; 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 · 2267