Molecule card · MolClass #19527

1038

1038: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19527
InChIKey: GFUUBFXNUSKZLY-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Cn5cc(CCc2ccc3ccccc3(c2))c4ccccc45
Standard InChI: InChI=1S/C28H25N3/c29-28(30)24-9-5-6-21(17-24)18-31-19-25(26-10-3-4-11-27(26)31)15-13-20-12-14-22-7-1-2-8-23(22)16-20/h1-12,14,16-17,19H,13,15,18H2,(H3,29,30)
Stored Murcko scaffold: c1ccc(cc1)Cn2cc(c3ccccc32)CCc4ccc5ccccc5c4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.155; 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 · 1038