Molecule card · MolClass #2688

105708-68-7

105708-68-7: 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: 2688
InChIKey: BOHOPOXPTHDIHI-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC1Cc2ccc3ccc4cccc5cc1c2c3c45
Standard InChI: InChI=1S/C20H14O2/c1-11(21)22-17-10-15-8-7-13-6-5-12-3-2-4-14-9-16(17)19(15)20(13)18(12)14/h2-9,17H,10H2,1H3
Stored Murcko scaffold: c1cc2ccc3ccc4c5c(cc(c1)c2c35)CC4

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.

NOCAS_M92#4360
105708-67-6#6348

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.024; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 105708-68-7