Molecule card · MolClass #20634

2171

2171: 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: 20634
InChIKey: WEDXGJRTVPRDEG-UHFFFAOYSA-N
Canonical SMILES: CC(C)c5nc2c(ccc(OC1CCN(CC1)C(C)=N)c2[N+](=O)[O-])n5(Cc3ccc4ccc(cc4(c3))C(=N)N)
Standard InChI: InChI=1S/C29H33N7O3/c1-17(2)29-33-26-24(35(29)16-19-4-5-20-6-7-21(28(31)32)15-22(20)14-19)8-9-25(27(26)36(37)38)39-23-10-12-34(13-11-23)18(3)30/h4-9,14-15,17,23,30H,10-13,16H2,1-3H3,(H3,31,32)
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
159#18675
1605#20079
1631#20105
1648#20122
1653#20127
2131#20598
2165#20629
2166#20630
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 527.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.19; 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 · 2171