Molecule card · MolClass #20994

2561

2561: 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: 20994
InChIKey: PHAIUFIPJBFOPT-JYFOCSDGSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C=C3CCCCC(=Cc2cccc(c2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C23H24N4O/c24-22(25)19-9-3-5-15(13-19)11-17-7-1-2-8-18(21(17)28)12-16-6-4-10-20(14-16)23(26)27/h3-6,9-14H,1-2,7-8H2,(H3,24,25)(H3,26,27)/b17-11+,18-12+
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
2891#21311
2895#21315
3902#22269
4035#22395
4037#22397
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.29; 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 · 2561