Molecule card · MolClass #12289

3652082

3652082: 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: 12289
InChIKey: LQALGPDYHFZBQP-OFSOJUDTSA-N
Canonical SMILES: C=CCOC(=O)C2=CC(CC(OCc1ccc(cc1)COC(=O)NCCCCCC(=O)NO)O2)c3ccc(C#C)cc3
Standard InChI: InChI=1S/C32H36N2O8/c1-3-18-39-31(36)28-19-27(26-15-13-23(4-2)14-16-26)20-30(42-28)40-21-24-9-11-25(12-10-24)22-41-32(37)33-17-7-5-6-8-29(35)34-38/h2-3,9-16,19,27,30,38H,1,5-8,17-18,20-22H2,(H,33,37)(H,34,35)/t27-,30+/m1/s1
Stored Murcko scaffold: O1C=CC(c2ccccc2)CC1OCc3ccccc3

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.

2020900#11870
3652076#12286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.872; 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 · 3652082