Molecule card · MolClass #21945

3546

3546: 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: 21945
InChIKey: KTKCXWRXASRRSD-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c3ccc(c2ccc(cc2(C(=O)Nc1ccc(cc1)C(=N)N))C(=C)CO)c(c3)C(=O)O
Standard InChI: InChI=1S/C29H30N4O5/c1-16(2)14-32-27(35)20-7-11-23(25(13-20)29(37)38)22-10-6-19(17(3)15-34)12-24(22)28(36)33-21-8-4-18(5-9-21)26(30)31/h4-13,16,34H,3,14-15H2,1-2H3,(H3,30,31)(H,32,35)(H,33,36)(H,37,38)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccccc2-c3ccccc3

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.

1907#20378
2989#21408
3018#21437
3331#21737
3466#21865
3467#21866
3470#21869
3471#21870
3472#21871
3491#21890
3497#21896
3505#21904
3534#21933
3539#21938
3540#21939
3541#21940
4104#22463
4360#22709
4740#23071
4741#23072

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.3; 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 · 3546