Molecule card · MolClass #4467

160543-15-7

160543-15-7: 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: 4467
InChIKey: DNEPJUCYUHOIQT-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4nc2c(ccc1C(O)C(O)C=Cc12)c(CO)c4(c3)
Standard InChI: InChI=1S/C19H17NO3/c1-10-2-6-16-14(8-10)15(9-21)12-3-4-13-11(18(12)20-16)5-7-17(22)19(13)23/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 · 160543-15-7