Molecule card · MolClass #5808

120693-41-6

120693-41-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 5808
InChIKey: VUHDACJAHJVRSX-UHFFFAOYSA-N
Canonical SMILES: CCc4c5ccccc5(cc3c4(ccc2C(O)C(O)C1OC1c23))
Standard InChI: InChI=1S/C20H18O3/c1-2-11-12-6-4-3-5-10(12)9-15-13(11)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-9,17-22H,2H2,1H3
Stored Murcko scaffold: O1C2c3c4cc5ccccc5cc4ccc3CCC12

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.

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.932; 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 · 120693-41-6