Molecule card · MolClass #20192

1718

1718: 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: 20192
InChIKey: QUYMXKYHCFJIIB-SANRFLFRSA-N
Canonical SMILES: CCCC(NC(=O)C3C4CCCC4(CN3(C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C2CCCCC2)C(C)(C)C)))C(=O)C(=O)NC(C)CC
Standard InChI: InChI=1S/C37H57N7O6/c1-7-13-26(30(45)35(49)40-22(3)8-2)41-34(48)29-25-17-12-16-24(25)21-44(29)36(50)31(37(4,5)6)43-33(47)28(23-14-10-9-11-15-23)42-32(46)27-20-38-18-19-39-27/h18-20,22-26,28-29,31H,7-17,21H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t22-,24?,25?,26?,28+,29+,31-/m1/s1
Stored Murcko scaffold: n1ccnc(c1)[CH]NC([CH]NC[CH]N2CC3CCCC3C2)C4CCCCC4

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.

No other molecules currently have this stored scaffold.

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: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 695.893 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.746; 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 · 1718