Molecule card · MolClass #19184

674

674: 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: 19184
InChIKey: UXGCIUULQGWSBE-OYMFQORVSA-N
Canonical SMILES: COC(=O)NC2(CCCCN(CC(=O)NC1CCCN(C(=N)N)C1(O))C2(=O))(Cc3ccccc3)
Standard InChI: InChI=1S/C23H34N6O5/c1-34-22(33)27-23(14-16-8-3-2-4-9-16)11-5-6-12-28(20(23)32)15-18(30)26-17-10-7-13-29(19(17)31)21(24)25/h2-4,8-9,17,19,31H,5-7,10-15H2,1H3,(H3,24,25)(H,26,30)(H,27,33)/t17-,19?,23?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N(C[CH]NC3CNCCC3)CCCC2

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.

3326#21733
4200#22553

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.474; 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 · 674