Molecule card · MolClass #19825

1336

1336: 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: 19825
InChIKey: YZVBWIJRSKWKQS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc4c(c1)ncn4(CC(=O)Nc2ccc(cc2)c3ccccc3)
Standard InChI: InChI=1S/C22H19N5O/c23-22(24)17-8-11-20-19(12-17)25-14-27(20)13-21(28)26-18-9-6-16(7-10-18)15-4-2-1-3-5-15/h1-12,14H,13H2,(H3,23,24)(H,26,28)
Stored Murcko scaffold: n1cn(c2ccccc12)C[CH]Nc3ccc(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.

2660#21090
4683#23017
5008#23325

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: 96.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.909; 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 · 1336