Molecule card · MolClass #22328

3962

3962: 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: 22328
InChIKey: BALUOYUEXRRYDQ-ZQRQZVKFSA-N
Canonical SMILES: CCOC(=O)C(Cc1cc2cc(ccc2(o1))C(=N)N)c3ccc(cc3)OC4CCNC4
Standard InChI: InChI=1S/C24H27N3O4/c1-2-29-24(28)21(15-3-6-18(7-4-15)30-19-9-10-27-14-19)13-20-12-17-11-16(23(25)26)5-8-22(17)31-20/h3-8,11-12,19,21,27H,2,9-10,13-14H2,1H3,(H3,25,26)/t19-,21?/m0/s1
Stored Murcko scaffold: o1c2ccccc2cc1CCc3ccc(OC4CNCC4)cc3

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.

92#18611
98#18617
100#18619
2145#20609
2150#20614
2152#20616
2153#20617
2168#20631
2169#20632

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.229; 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 · 3962