Molecule card · MolClass #22799

4455

4455: 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: 22799
InChIKey: ZYSXZDUQQWKJAK-CLJLJLNGSA-N
Canonical SMILES: COC(=O)C(Cc1cccc(c1)C(=N)N)C(NC(=O)c2ccc(cc2)c3cccc(CN)c3)C(C)C
Standard InChI: InChI=1S/C29H34N4O3/c1-18(2)26(25(29(35)36-3)16-19-6-4-9-24(14-19)27(31)32)33-28(34)22-12-10-21(11-13-22)23-8-5-7-20(15-23)17-30/h4-15,18,25-26H,16-17,30H2,1-3H3,(H3,31,32)(H,33,34)/t25-,26-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]NCCCc3ccccc3

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.

353#18866
365#18878
372#18885
420#18933
433#18946
446#18959
597#19107
990#19479
2274#20726
2290#20740
3820#22193
4194#22547
4800#23128

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.606 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.813; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4455