Molecule card · MolClass #23152

4824

4824: 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: 23152
InChIKey: XGQRUZDILYFBHA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)c4cc2cc(N)ccc2n4(Cc3cccc(c3)C(=N)N)
Standard InChI: InChI=1S/C25H25N7O/c26-20-8-9-21-19(11-20)12-22(32(21)14-16-2-1-3-18(10-16)24(29)30)25(33)31-13-15-4-6-17(7-5-15)23(27)28/h1-12H,13-14,26H2,(H3,27,28)(H3,29,30)(H,31,33)
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
3645#22037
4328#22678
4487#22831
4490#22833
4754#23084
4814#23142

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.72; 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 · 4824