Molecule card · MolClass #21184

2756

2756: 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: 21184
InChIKey: GRHRCQRYZFILJK-OKZBNKHCSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(c1ccccc1)C(=O)N2CCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C23H34N6O5/c1-23(2,3)34-22(33)28-18(15-8-5-4-6-9-15)20(32)29-13-11-17(29)19(31)27-16(14-30)10-7-12-26-21(24)25/h4-6,8-9,14,16-18H,7,10-13H2,1-3H3,(H,27,31)(H,28,33)(H4,24,25,26)/t16-,17-,18+/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
2685#21114
4872#23197

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.054; 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 · 2756