Molecule card · MolClass #5456

193-40-8

193-40-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5456
InChIKey: KYKPQGNQCUTHNH-UHFFFAOYSA-N
Canonical SMILES: c1ccc4c(c1)nc5c2ccccc2c6nc3ccccc3c4c56
Standard InChI: InChI=1S/C22H12N2/c1-2-8-14-13(7-1)21-20-19(15-9-3-5-11-17(15)23-21)16-10-4-6-12-18(16)24-22(14)20/h1-12H
Stored Murcko scaffold: n1c2ccccc2c3c4ccccc4nc5-c6ccccc6-c1c53

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.53; 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.

Toxicity Benchmark
Dataset #5 · 193-40-8
Ames Categorization
Dataset #6 · 193-40-8