Molecule card · MolClass #5404

132769-75-6

132769-75-6: 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: 5404
InChIKey: JCURJWCOLRTMLD-UHFFFAOYSA-N
Canonical SMILES: OC6C(O)C1OC1c4c6(ccc3ccc2c5ccccc5(ccc2c34))
Standard InChI: InChI=1S/C22H16O3/c23-19-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)18(16)21-22(25-21)20(19)24/h1-10,19-24H
Stored Murcko scaffold: O1C2c3c(ccc4ccc5c6ccccc6ccc5c43)CCC12

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.

No other molecules currently have this stored scaffold.

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: 52.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.297; 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 · 132769-75-6