Molecule card · MolClass #2520

193-98-6

193-98-6: 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: 2520
InChIKey: VXNBYQYOFXSMOE-UHFFFAOYSA-N
Canonical SMILES: c1cc2ccc3cncc4ccc(c1)c2c34
Standard InChI: InChI=1S/C15H9N/c1-2-10-4-6-12-8-16-9-13-7-5-11(3-1)14(10)15(12)13/h1-9H
Stored Murcko scaffold: n1cc2ccc3cccc4ccc(c1)c2c34

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.

97284-34-9#5119

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 12.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 203.239 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.894; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 193-98-6
Ames Categorization
Dataset #6 · 193-98-6