Molecule card · MolClass #20630

2166

2166: 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: 20630
InChIKey: IMFOAYUDZBQOFF-UHFFFAOYSA-N
Canonical SMILES: CCc5nc2c(ccc(OC1CCN(CC1)C(C)=N)c2(NC(C)=O))n5(Cc3ccc4ccc(cc4(c3))C(=N)N)
Standard InChI: InChI=1S/C30H35N7O2/c1-4-27-35-28-25(37(27)17-20-5-6-21-7-8-22(30(32)33)16-23(21)15-20)9-10-26(29(28)34-19(3)38)39-24-11-13-36(14-12-24)18(2)31/h5-10,15-16,24,31H,4,11-14,17H2,1-3H3,(H3,32,33)(H,34,38)
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
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: 7; 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: 133.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.259; 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 · 2166