Molecule card · MolClass #21144

2716

2716: 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: 21144
InChIKey: CVOKUEIRLXMZAG-SPEDKVCISA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N2CCCC2(C(=O)NC(C)(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C22H34N6O3/c1-22(15-29,11-7-12-26-21(23)24)27-19(30)18-10-6-13-28(18)20(31)17(25-2)14-16-8-4-3-5-9-16/h3-5,8-9,15,17-18,25H,6-7,10-14H2,1-2H3,(H,27,30)(H4,23,24,26)/t17-,18-,22-/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.

237#18753
256#18772
339#18852
564#19074
574#19084
1305#19794
1314#19803
1381#19870
1513#20000
2088#20556
2130#20597
2454#20901
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.561; 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 · 2716