Molecule card · MolClass #12253

3643393

3643393: 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: 12253
InChIKey: YEOYHFGEGGZHBB-IPJJNNNSSA-N
Canonical SMILES: C=CCOC(=O)C2=CC(c1ccc(C#C)cc1)C(CCCO)C(OCC)O2
Standard InChI: InChI=1S/C22H26O5/c1-4-14-26-21(24)20-15-19(17-11-9-16(5-2)10-12-17)18(8-7-13-23)22(27-20)25-6-3/h2,4,9-12,15,18-19,22-23H,1,6-8,13-14H2,3H3/t18-,19-,22-/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
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.955; 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 · 3643393