Molecule card · MolClass #6596

159714-84-8

159714-84-8: 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: 6596
InChIKey: HGLDIBWSTIICKX-UHFFFAOYSA-N
Canonical SMILES: Cc2cccc3C5NC5(c1cc4ccccc4(cc1c23))
Standard InChI: InChI=1S/C19H15N/c1-11-5-4-8-14-17(11)15-9-12-6-2-3-7-13(12)10-16(15)19-18(14)20-19/h2-10,18-20H,1H3
Stored Murcko scaffold: c1ccc2cc3c(cc2c1)-c4ccccc4C5NC35

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 257.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.861; 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 · 159714-84-8