Molecule card · MolClass #21028

2596

2596: 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: 21028
InChIKey: FJIBYMWCVCRSIO-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C=3CC(Cn2cnnn2)(ON=3)C(=O)Nc4ccc(cc4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C25H23N9O4S/c26-23(27)18-5-3-4-17(12-18)21-13-25(38-31-21,14-34-15-29-32-33-34)24(35)30-19-10-8-16(9-11-19)20-6-1-2-7-22(20)39(28,36)37/h1-12,15H,13-14H2,(H3,26,27)(H,30,35)(H2,28,36,37)
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
3989#22354
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: 545.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.894; 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 · 2596