Molecule card · MolClass #22037

3645

3645: 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: 22037
InChIKey: WKCBPADNSXPOLH-UHFFFAOYSA-O
Canonical SMILES: CC(C)(C)OC(=O)Nc1ccc4c(c1)cc(C(=O)NCc2ccc(cc2)[N+](C)(C)C)n4(Cc3cccc(c3)C(=N)N)
Standard InChI: InChI=1S/C32H38N6O3/c1-32(2,3)41-31(40)36-25-12-15-27-24(17-25)18-28(37(27)20-22-8-7-9-23(16-22)29(33)34)30(39)35-19-21-10-13-26(14-11-21)38(4,5)6/h7-18H,19-20H2,1-6H3,(H4-,33,34,35,36,39,40)/p+1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]c2cc3ccccc3n2Cc4ccccc4

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.

755#19264
762#19271
784#19293
802#19309
2370#20818
2378#20826
2400#20848
2580#21013
2600#21032
2613#21044
2618#21049
3246#21660
3571#21967
4328#22678
4487#22831
4490#22833
4754#23084
4814#23142
4824#23152

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.068; 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 · 3645