Molecule card · MolClass #21379

2960

2960: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21379
InChIKey: RFEXMZCPQGEUSL-UHFFFAOYSA-N
Canonical SMILES: CCc4nc1ccc(cc1n4(Cc2ccc3ccc(cc3(c2))C(=N)N))OC5CCN(CC5)C(C)=N
Standard InChI: InChI=1S/C28H32N6O/c1-3-27-32-25-9-8-24(35-23-10-12-33(13-11-23)18(2)29)16-26(25)34(27)17-19-4-5-20-6-7-21(28(30)31)15-22(20)14-19/h4-9,14-16,23,29H,3,10-13,17H2,1-2H3,(H3,30,31)
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
1677#20151
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.005; 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 · 2960