Molecule card · MolClass #6273

71382-44-0

71382-44-0: 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: 6273
InChIKey: GGVKUQCQYUOKBM-UHFFFAOYSA-N
Canonical SMILES: c1ccc2cc4c(cc2(c1))c3ccccc3C5NC45
Standard InChI: InChI=1S/C18H13N/c1-2-6-12-10-16-15(9-11(12)5-1)13-7-3-4-8-14(13)17-18(16)19-17/h1-10,17-19H
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: 243.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.424; 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 · 71382-44-0
Ames Categorization
Dataset #6 · 71382-44-0