Molecule card · MolClass #22127

3741

3741: 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: 22127
InChIKey: GTJMGGYDINRIIF-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)c4ncccc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C25H21N5O3S/c26-24(27)18-6-3-5-17(15-18)23-21(8-4-14-29-23)25(31)30-19-12-10-16(11-13-19)20-7-1-2-9-22(20)34(28,32)33/h1-15H,(H3,26,27)(H,30,31)(H2,28,32,33)
Stored Murcko scaffold: n1cccc([CH]Nc2ccc(cc2)-c3ccccc3)c1-c4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.779; 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 · 3741