Molecule card · MolClass #12251

3641950

3641950: 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: 12251
InChIKey: OUNGIMNMUSZHJY-MBOZVWFJSA-N
Canonical SMILES: C=CCOC(=O)C2=CC(c1ccc(cc1)C(F)(F)F)C(CCCO)C(OCC)O2
Standard InChI: InChI=1S/C21H25F3O5/c1-3-12-28-19(26)18-13-17(14-7-9-15(10-8-14)21(22,23)24)16(6-5-11-25)20(29-18)27-4-2/h3,7-10,13,16-17,20,25H,1,4-6,11-12H2,2H3/t16-,17-,20-/m1/s1
Stored Murcko scaffold: O1C=CC(c2ccccc2)CC1

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.

1951999#11560
3643393#12253
3643480#12254
3652197#12301
49640548#30219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.635; 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.

BetaCell Transdifferentiation
Dataset #11 · 3641950