Molecule card · MolClass #22833

4490

4490: 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: 22833
InChIKey: NVOVMNVSNWBIRX-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4cccc(CNC(=O)c3c(c1ccccc1n3(Cc2cccc(c2)C(=N)N))Br)c4
Standard InChI: InChI=1S/C25H23BrN6O/c26-21-19-9-1-2-10-20(19)32(14-16-6-4-8-18(12-16)24(29)30)22(21)25(33)31-13-15-5-3-7-17(11-15)23(27)28/h1-12H,13-14H2,(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
4754#23084
4814#23142
4824#23152

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.29; 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 · 4490