Molecule card · MolClass #22354

3989

3989: 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: 22354
InChIKey: UXJUUBCVRGQKNE-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C=3CC(Cn2cnnn2)(ON=3)C(=O)Nc4ccc(cc4Cl)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C25H22ClN9O4S/c26-19-11-15(18-6-1-2-7-22(18)40(29,37)38)8-9-20(19)31-24(36)25(13-35-14-30-33-34-35)12-21(32-39-25)16-4-3-5-17(10-16)23(27)28/h1-11,14H,12-13H2,(H3,27,28)(H,31,36)(H2,29,37,38)
Stored Murcko scaffold: n1ncn(n1)CC2(ON=C(c3ccccc3)C2)[CH]Nc4ccc(cc4)-c5ccccc5

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.

2496#20937
2507#20948
2596#21028
4987#23306

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 212.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.02 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.516; 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 · 3989