Molecule card · MolClass #21114

2685

2685: 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: 21114
InChIKey: ZWKSSXGHRSZDSR-XGHQBKJUSA-N
Canonical SMILES: CC(=O)NC(C)(c1ccccc1)C(=O)N2CCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C21H30N6O4/c1-14(29)26-21(2,15-7-4-3-5-8-15)19(31)27-12-10-17(27)18(30)25-16(13-28)9-6-11-24-20(22)23/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,25,30)(H,26,29)(H4,22,23,24)/t16-,17-,21+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCC2

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.

1274#19763
1299#19788
2756#21184
4872#23197

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.097; 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 · 2685