Molecule card · MolClass #5234

145679-85-2

145679-85-2: 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: 5234
InChIKey: DWZYLQQRBUCHIM-UHFFFAOYSA-N
Canonical SMILES: Cc4cc1CCCc1c5ccc3C(O)C(O)C2OC2c3c45
Standard InChI: InChI=1S/C18H18O3/c1-8-7-9-3-2-4-10(9)11-5-6-12-14(13(8)11)17-18(21-17)16(20)15(12)19/h5-7,15-20H,2-4H2,1H3
Stored Murcko scaffold: O1C2c3c4ccc5c(c4ccc3CCC12)CCC5

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.

145627-70-9#3867

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: 282.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.095; 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 · 145679-85-2