Molecule card · MolClass #5214

71382-46-2

71382-46-2: 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: 5214
InChIKey: UJANXQWOJBRQNK-UHFFFAOYSA-N
Canonical SMILES: Cc2c5ccccc5(c(C)c3C4NC4(c1ccccc1c23))
Standard InChI: InChI=1S/C20H17N/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-21H,1-2H3
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: 271.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.298; 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 · 71382-46-2