Molecule card · MolClass #12254

3643480

3643480: 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: 12254
InChIKey: JHFAUQKVWXNDDP-ZWOKBUDYSA-N
Canonical SMILES: C=CCOC(=O)C2=CC(c1ccc(cc1)Br)C(CCCO)C(OCC)O2
Standard InChI: InChI=1S/C20H25BrO5/c1-3-12-25-19(23)18-13-17(14-7-9-15(21)10-8-14)16(6-5-11-22)20(26-18)24-4-2/h3,7-10,13,16-17,20,22H,1,4-6,11-12H2,2H3/t16-,17-,20-/m0/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
3641950#12251
3643393#12253
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.416; 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.

BetaCell Transdifferentiation
Dataset #11 · 3643480