Molecule card · MolClass #20194

1720

1720: 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: 20194
InChIKey: PSUWLRACXBOUOG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2c(c1)c(cs2)C3(CC3)C(=O)Nc4ccc(cc4)n6cnc5ccccc56
Standard InChI: InChI=1S/C26H21N5OS/c27-24(28)16-5-10-23-19(13-16)20(14-33-23)26(11-12-26)25(32)30-17-6-8-18(9-7-17)31-15-29-21-3-1-2-4-22(21)31/h1-10,13-15H,11-12H2,(H3,27,28)(H,30,32)
Stored Murcko scaffold: n1cn(-c2ccc(cc2)N[CH]C3(c4csc5ccccc54)CC3)c6ccccc16

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.894; 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.

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 · 1720