Molecule card · MolClass #3775

809-73-4

809-73-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 3775
InChIKey: VEDXDZRQOYXKTL-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C2=CC(=CC=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C=C(C2(=O))C(C)(C)C
Standard InChI: InChI=1S/C30H42O2/c1-27(2,3)21-15-19(16-22(25(21)31)28(4,5)6)13-14-20-17-23(29(7,8)9)26(32)24(18-20)30(10,11)12/h13-18H,1-12H3
Stored Murcko scaffold: [CH]1C=CC(C=C1)=CC=C2C=C[CH]C=C2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.654 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.702; 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 · 809-73-4
Ames Categorization
Dataset #6 · 809-73-4