Molecule card · MolClass #23059

4727

4727: 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: 23059
InChIKey: DMLHWKHAUAYLLT-OAQYLSRUSA-N
Canonical SMILES: CC(C)C(NCC(=O)O)C(=O)NC1(Cc2ccccc2(C1))C(=O)NCc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C25H31N5O4/c1-15(2)21(28-14-20(31)32)23(33)30-25(11-18-5-3-4-6-19(18)12-25)24(34)29-13-16-7-9-17(10-8-16)22(26)27/h3-10,15,21,28H,11-14H2,1-2H3,(H3,26,27)(H,29,34)(H,30,33)(H,31,32)/t21-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2Cc3ccccc3C2

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.

1877#20351
1882#20356
1894#20365
1895#20366
3032#21451
3064#21483
3289#21701
4580#22920

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: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.611; 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 · 4727