Molecule card · MolClass #18675

159

159: 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: 18675
InChIKey: AMHANGMCUDSEIH-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc5ccc4c(nc(C)n4(Cc2ccc3ccc(cc3(c2))C(=N)N))c5[N+](=O)[O-]
Standard InChI: InChI=1S/C27H29N7O3/c1-16(28)32-11-9-22(10-12-32)37-24-8-7-23-25(26(24)34(35)36)31-17(2)33(23)15-18-3-4-19-5-6-20(27(29)30)14-21(19)13-18/h3-8,13-14,22,28H,9-12,15H2,1-2H3,(H3,29,30)
Stored Murcko scaffold: n1cn(c2ccc(OC3CCNCC3)cc12)Cc4ccc5ccccc5c4

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.

134#18650
138#18654
1605#20079
1631#20105
1648#20122
1653#20127
2131#20598
2165#20629
2166#20630
2171#20634
2966#21385
2998#21417
3396#21798
4047#22407
4779#23107
4898#23221

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.644; 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 · 159