Molecule card · MolClass #23008

4674

4674: 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: 23008
InChIKey: AUQDSRLBJBDQCK-SPEDKVCISA-N
Canonical SMILES: CC(C=O)(CCCN=C(N)N)NC(=O)C3CCCN3(C(=O)C1Cc2ccccc2(CN1))
Standard InChI: InChI=1S/C22H32N6O3/c1-22(14-29,9-5-10-25-21(23)24)27-19(30)18-8-4-11-28(18)20(31)17-12-15-6-2-3-7-16(15)13-26-17/h2-3,6-7,14,17-18,26H,4-5,8-13H2,1H3,(H,27,30)(H4,23,24,25)/t17-,18-,22-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)CNC([CH]N3CCCC3)C2

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.

864#19369
987#19476

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.249; 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 · 4674