Molecule card · MolClass #6518

160543-16-8

160543-16-8: 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: 6518
InChIKey: DEHCWDNRUHPPAK-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2nc3c4ccccc4(C(O)C(O)c3(c(C)c2(c1)))
Standard InChI: InChI=1S/C19H17NO2/c1-10-7-8-15-14(9-10)11(2)16-17(20-15)12-5-3-4-6-13(12)18(21)19(16)22/h3-9,18-19,21-22H,1-2H3
Stored Murcko scaffold: n1c2ccccc2cc3c1-c4ccccc4CC3

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.

160543-23-7#3510
26664443#33153

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.831; 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 · 160543-16-8