Molecule card · MolClass #7488

68688-87-9

68688-87-9: 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: 7488
InChIKey: PIBRCTWMTUMMPZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2cc4c5C=CC(O)C(O)c5(ccc4(c3CCc1c23))
Standard InChI: InChI=1S/C21H18O2/c1-11-2-3-12-10-18-14(16-6-4-13(11)20(12)16)5-7-17-15(18)8-9-19(22)21(17)23/h2-3,5,7-10,19,21-23H,4,6H2,1H3
Stored Murcko scaffold: c1cc2cc3c4C=CCCc4ccc3c5c2c(c1)CC5

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: 2; 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: 40.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.72; 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 · 68688-87-9