Molecule card · MolClass #12213

3635101

3635101: 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: 12213
InChIKey: INEAPQKMUQMGPQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)OCC1CC(OC(O1)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO)c3ccccc3
Standard InChI: InChI=1S/C28H38N2O6/c1-20(2)34-19-24-18-25(21-10-6-5-7-11-21)36-28(35-24)22-14-16-23(17-15-22)29-26(31)12-8-3-4-9-13-27(32)30-33/h5-7,10-11,14-17,20,24-25,28,33H,3-4,8-9,12-13,18-19H2,1-2H3,(H,29,31)(H,30,32)
Stored Murcko scaffold: O1CCC(OC1c2ccccc2)c3ccccc3

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.

3215593#11791
3215599#11800
3634671#12204
3652551#12356
3652599#12370

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.612 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.493; 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 · 3635101