Molecule card · MolClass #20105

1631

1631: 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: 20105
InChIKey: DYQGLHRGCMDZOQ-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc5c(c2)nc(n5(Cc3ccc4ccc(cc4(c3))C(=N)N))C(C)(C)C
Standard InChI: InChI=1S/C30H36N6O/c1-19(31)35-13-11-24(12-14-35)37-25-9-10-27-26(17-25)34-29(30(2,3)4)36(27)18-20-5-6-21-7-8-22(28(32)33)16-23(21)15-20/h5-10,15-17,24,31H,11-14,18H2,1-4H3,(H3,32,33)
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
1648#20122
1653#20127
2131#20598
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; 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: 6.499; 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 · 1631