Molecule card · MolClass #23240

4918

4918: 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: 23240
InChIKey: RGZRIGHDUGTQLR-PZJWPPBQSA-N
Canonical SMILES: CC(C)C(NCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C24H31N5O4/c1-15(2)21(27-14-20(30)31)24(33)29-19(12-16-6-4-3-5-7-16)23(32)28-13-17-8-10-18(11-9-17)22(25)26/h3-11,15,19,21,27H,12-14H2,1-2H3,(H3,25,26)(H,28,32)(H,29,33)(H,30,31)/t19-,21+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CCc2ccccc2

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.

5771786#9971
5771850#10053

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.144; 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 · 4918