Molecule card · MolClass #22977

4642

4642: 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: 22977
InChIKey: IGNSBDLQAZHCTR-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C=3CC(Cn2cnnn2)(ON=3)C(=O)Nc4ncc(cn4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C23H21N11O4S/c24-20(25)15-5-3-4-14(8-15)18-9-23(38-31-18,12-34-13-29-32-33-34)21(35)30-22-27-10-16(11-28-22)17-6-1-2-7-19(17)39(26,36)37/h1-8,10-11,13H,9,12H2,(H3,24,25)(H2,26,36,37)(H,27,28,30,35)
Stored Murcko scaffold: n1ncn(n1)CC2(ON=C(c3ccccc3)C2)[CH]Nc4ncc(cn4)-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: 12; 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: 238.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.329; 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 · 4642