Molecule card · MolClass #12238

3636293

3636293: 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: 12238
InChIKey: OSWKECMAYNZMFB-AOYPEHQESA-N
Canonical SMILES: C=CC(OC)C(OC(=O)Nc1ccc(cc1)OC)c2ccc(cc2)OCCOC(=O)NCCCCCC(=O)NO
Standard InChI: InChI=1S/C28H37N3O9/c1-4-24(37-3)26(40-28(34)30-21-11-15-22(36-2)16-12-21)20-9-13-23(14-10-20)38-18-19-39-27(33)29-17-7-5-6-8-25(32)31-35/h4,9-16,24,26,35H,1,5-8,17-19H2,2-3H3,(H,29,33)(H,30,34)(H,31,32)/t24-,26-/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)Cc2ccccc2

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.

3556685#12098

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 559.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.851; 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 · 3636293