Molecule card · MolClass #11791

3215593

3215593: 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: 11791
InChIKey: REUGDYNZHDZZIH-UHFFFAOYSA-N
Canonical SMILES: OCCSCC1CC(OC(O1)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO)c3ccccc3
Standard InChI: InChI=1S/C27H36N2O6S/c30-16-17-36-19-23-18-24(20-8-4-3-5-9-20)35-27(34-23)21-12-14-22(15-13-21)28-25(31)10-6-1-2-7-11-26(32)29-33/h3-5,8-9,12-15,23-24,27,30,33H,1-2,6-7,10-11,16-19H2,(H,28,31)(H,29,32)
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.

3215599#11800
3634671#12204
3635101#12213
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.062; 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 · 3215593