Molecule card · MolClass #2779

126370-96-5

126370-96-5: 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: 2779
InChIKey: BJXDXHVBKBXTAG-UHFFFAOYSA-N
Canonical SMILES: c1ccc3c(c1)c2ccccc2C5C3N5(Cc4ccc(cc4)Cl)
Standard InChI: InChI=1S/C21H16ClN/c22-15-11-9-14(10-12-15)13-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21(20)23/h1-12,20-21H,13H2
Stored Murcko scaffold: c1ccc(cc1)CN2C3c4ccccc4-c5ccccc5C23

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.

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.812 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.729; 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 · 126370-96-5