Molecule card · MolClass #6866

68688-84-6

68688-84-6: 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: 6866
InChIKey: DDOUAHQYFGDWTO-UHFFFAOYSA-N
Canonical SMILES: CC3(O)(C=Cc1cc4c5ccccc5(ccc4(c2CCC3(O)(c12))))
Standard InChI: InChI=1S/C21H18O2/c1-20(22)10-8-14-12-18-15-5-3-2-4-13(15)6-7-16(18)17-9-11-21(20,23)19(14)17/h2-8,10,12,22-23H,9,11H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)ccc3c2cc4C=CCC5c4c3CC5

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: 3.96; 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 · 68688-84-6