Molecule card · MolClass #23328

5011

5011: 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: 23328
InChIKey: FLSZLISCSUXQSF-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c3ccc4ncn(CC(=O)c1ccc(cc1)c2ccccc2)c4(c3)
Standard InChI: InChI=1S/C22H18N4O/c23-22(24)18-10-11-19-20(12-18)26(14-25-19)13-21(27)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,14H,13H2,(H3,23,24)
Stored Murcko scaffold: n1cn(c2ccccc12)C[CH]c3ccc(cc3)-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.

1246#19735
4870#23195

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.532; 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 · 5011