Molecule card · MolClass #20629

2165

2165: 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: 20629
InChIKey: JPYVARSPHAMEHS-UHFFFAOYSA-N
Canonical SMILES: CCc5nc2c(ccc(OC1CCN(CC1)C(C)=N)c2N(CC(=O)O)CC(=O)O)n5(Cc3ccc4ccc(cc4(c3))C(=N)N)
Standard InChI: InChI=1S/C32H37N7O5/c1-3-27-36-30-25(39(27)16-20-4-5-21-6-7-22(32(34)35)15-23(21)14-20)8-9-26(31(30)38(17-28(40)41)18-29(42)43)44-24-10-12-37(13-11-24)19(2)33/h4-9,14-15,24,33H,3,10-13,16-18H2,1-2H3,(H3,34,35)(H,40,41)(H,42,43)
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
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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 599.681 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.812; 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 · 2165