Molecule card · MolClass #18753

237

237: 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: 18753
InChIKey: RXOVUNCDSXLICR-PWRODBHTSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N2CCCC2(C(=O)NC(CC=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C26H40N6O5/c1-26(2,3)37-25(36)31-20(17-18-9-5-4-6-10-18)23(35)32-15-8-12-21(32)22(34)30-19(13-16-33)11-7-14-29-24(27)28/h4-6,9-10,16,19-21H,7-8,11-15,17H2,1-3H3,(H,30,34)(H,31,36)(H4,27,28,29)/t19-,20+,21+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2

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.

256#18772
339#18852
564#19074
574#19084
1305#19794
1314#19803
1381#19870
1513#20000
2088#20556
2130#20597
2454#20901
2716#21144
2729#21157
2803#21231
3190#21607
3616#22009
4163#22518
4311#22662
4808#23136
4836#23163

View all molecules with this scaffold →

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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.9; 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 · 237