Molecule card · MolClass #20598

2131

2131: 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: 20598
InChIKey: MGSRMRUPRLHNCT-UHFFFAOYSA-N
Canonical SMILES: CCc4nc1c(N)c(ccc1n4(Cc2ccc3ccc(cc3(c2))C(=N)N))OC5CCN(CC5)C(C)=N
Standard InChI: InChI=1S/C28H33N7O/c1-3-25-33-27-23(8-9-24(26(27)30)36-22-10-12-34(13-11-22)17(2)29)35(25)16-18-4-5-19-6-7-20(28(31)32)15-21(19)14-18/h4-9,14-15,22,29H,3,10-13,16,30H2,1-2H3,(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
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.188; 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 · 2131