Molecule card · MolClass #22397

4037

4037: 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: 22397
InChIKey: ACQPTINNLFSDRI-VOOVRURASA-N
Canonical SMILES: CN(C)C(=N)c1ccc(cc1)C=C3CCCCC(=Cc2ccc(cc2)C(=N)N(C)C)C3(=O)
Standard InChI: InChI=1S/C27H32N4O/c1-30(2)26(28)21-13-9-19(10-14-21)17-23-7-5-6-8-24(25(23)32)18-20-11-15-22(16-12-20)27(29)31(3)4/h9-18,28-29H,5-8H2,1-4H3/b23-17-,24-18-,28-26?,29-27?
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)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.

417#18930
543#19053
789#19298
1405#19894
1419#19908
1420#19909
1426#19915
1435#19924
2561#20994
2891#21311
2895#21315
3902#22269
4035#22395
4254#22606
4537#22879
4648#22983
4877#23202
4989#23307
5020#23337

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.342; 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 · 4037