Molecule card · MolClass #22029

3637

3637: 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: 22029
InChIKey: BQUXAJWDRCSKFN-IBGZPJMESA-N
Canonical SMILES: Cc1cc2cc(ccc2(o1))NC(=NC#N)NC4CCCCN(CC(=O)N3CCCC3)C4(=O)
Standard InChI: InChI=1S/C23H28N6O3/c1-16-12-17-13-18(7-8-20(17)32-16)26-23(25-15-24)27-19-6-2-3-11-29(22(19)31)14-21(30)28-9-4-5-10-28/h7-8,12-13,19H,2-6,9-11,14H2,1H3,(H2,25,26,27)/t19-/m0/s1
Stored Murcko scaffold: o1ccc2cc(ccc12)N[CH]NC3[CH]N(C[CH]N4CCCC4)CCCC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.137; 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 · 3637