Molecule card · MolClass #24684

3643-2291

3643-2291: 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

Imported compound names: 3643-2291Compound aggregation · compound_name
MolClass ID: 24684
InChIKey: VDOBZTXBOMKGME-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)COc2ccc3C(=O)C(c1ccc(OC)c(c1)OC)=C(Oc3(c2))C(F)(F)F
Standard InChI: InChI=1S/C22H19F3O7/c1-4-30-18(26)11-31-13-6-7-14-16(10-13)32-21(22(23,24)25)19(20(14)27)12-5-8-15(28-2)17(9-12)29-3/h5-10H,4,11H2,1-3H3
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)c3ccccc3

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.075; 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.

Compound aggregation
Dataset #16 · 3643-2291