Molecule card · MolClass #18658

142

142: 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: 18658
InChIKey: YNYVXZDENRCRMJ-ZDIRTLHWSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2[N+](=O)[O-])NCC=Cc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C23H28N6O3/c1-16(24)28-12-9-20(10-13-28)32-22-8-7-19(15-21(22)29(30)31)27-11-3-5-17-4-2-6-18(14-17)23(25)26/h2-8,14-15,20,24,27H,9-13H2,1H3,(H3,25,26)/b5-3+,24-16?
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
154#18670
169#18685
176#18692
3336#21742
3806#22179
3811#22184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.791; 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 · 142