Molecule card · MolClass #21786

3383

3383: 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: 21786
InChIKey: JIAYVDPPILTWKJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C=3CC(Cn2cncn2)(ON=3)C(=O)Nc4ccc(cc4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C26H24N8O4S/c27-24(28)19-5-3-4-18(12-19)22-13-26(38-33-22,14-34-16-30-15-31-34)25(35)32-20-10-8-17(9-11-20)21-6-1-2-7-23(21)39(29,36)37/h1-12,15-16H,13-14H2,(H3,27,28)(H,32,35)(H2,29,36,37)
Stored Murcko scaffold: n1cnn(c1)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 199.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.424; 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 · 3383