Molecule card · MolClass #6877

160543-14-6

160543-14-6: 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: 6877
InChIKey: YZAPRAHRHDCFCW-UHFFFAOYSA-N
Canonical SMILES: Cc2c4ccc1C(O)C(O)C=Cc1c4(nc3ccc(CO)cc23)
Standard InChI: InChI=1S/C19H17NO3/c1-10-12-3-4-14-13(5-7-17(22)19(14)23)18(12)20-16-6-2-11(9-21)8-15(10)16/h2-8,17,19,21-23H,9H2,1H3
Stored Murcko scaffold: n1c2ccccc2cc3ccc4c(C=CCC4)c13

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.511; 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 · 160543-14-6