Molecule card · MolClass #21385

2966

2966: 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: 21385
InChIKey: YRGZLJWUMMQQED-UHFFFAOYSA-N
Canonical SMILES: CCC(C)c4nc1cc(ccc1n4(Cc2ccc3ccc(cc3(c2))C(=N)N))OC5CCN(CC5)C(C)=N
Standard InChI: InChI=1S/C30H36N6O/c1-4-19(2)30-34-27-17-26(37-25-11-13-35(14-12-25)20(3)31)9-10-28(27)36(30)18-21-5-6-22-7-8-23(29(32)33)16-24(22)15-21/h5-10,15-17,19,25,31H,4,11-14,18H2,1-3H3,(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
1631#20105
1648#20122
1653#20127
2131#20598
2165#20629
2166#20630
2171#20634
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: 8; 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: 6.867; 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 · 2966