Molecule card · MolClass #18852

339

339: 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: 18852
InChIKey: GHXMSCWAYSZCMW-BBWFWOEESA-N
Canonical SMILES: NC(N)=NCCCC(C=O)NC(=O)C2CCCN2(C(=O)C(N)Cc1ccccc1)
Standard InChI: InChI=1S/C20H30N6O3/c21-16(12-14-6-2-1-3-7-14)19(29)26-11-5-9-17(26)18(28)25-15(13-27)8-4-10-24-20(22)23/h1-3,6-7,13,15-17H,4-5,8-12,21H2,(H,25,28)(H4,22,23,24)/t15-,16+,17-/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
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

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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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.061; 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 · 339