Molecule card · MolClass #22179

3806

3806: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22179
InChIKey: PZVTYTRORJEOPM-WJFIXVFMSA-N
Canonical SMILES: CCOC(=O)c2cc(ccc2(OC1CCN(CC1)C(C)=N))NCC=Cc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C26H33N5O3/c1-3-33-26(32)23-17-21(30-13-5-7-19-6-4-8-20(16-19)25(28)29)9-10-24(23)34-22-11-14-31(15-12-22)18(2)27/h4-10,16-17,22,27,30H,3,11-15H2,1-2H3,(H3,28,29)/b7-5+,27-18?
Stored Murcko scaffold: O(c1ccc(cc1)NCC=Cc2ccccc2)C3CCNCC3

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.

130#18646
137#18653
142#18658
154#18670
169#18685
176#18692
3336#21742
3811#22184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.258; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3806