Molecule card · MolClass #20151

1677

1677: 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: 20151
InChIKey: KFGFAIRWDMAAQY-UHFFFAOYSA-N
Canonical SMILES: CCCCc4nc1ccc(cc1n4(Cc2ccc3ccc(cc3(c2))C(=N)N))OC5CCN(CC5)C(C)=N
Standard InChI: InChI=1S/C30H36N6O/c1-3-4-5-29-34-27-11-10-26(37-25-12-14-35(15-13-25)20(2)31)18-28(27)36(29)19-21-6-7-22-8-9-23(30(32)33)17-24(22)16-21/h6-11,16-18,25,31H,3-5,12-15,19H2,1-2H3,(H3,32,33)
Stored Murcko scaffold: n1cn(c2cc(OC3CCNCC3)ccc12)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.

1602#20076
1642#20116
1646#20120
1676#20150
2960#21379
2971#21390
3009#21428
4357#22706
5038#23354

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.143; 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 · 1677