Molecule card · MolClass #21371

2952

2952: 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: 21371
InChIKey: JNDNFSGZRXGNJK-UUCJCFPFSA-N
Canonical SMILES: CCCC(NC(=O)C2C3CCCC3(CN2(C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)))C(=O)C(=O)NC4CC4
Standard InChI: InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1
Stored Murcko scaffold: n1ccnc(c1)[CH]NC[CH]NC[CH]N2CC3CCCC3C2[CH]NC[CH][CH]NC4CC4

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.

2936#21355
3922#22289
4563#22903

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 653.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.076; 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 · 2952