Molecule card · MolClass #11993

3068513

3068513: 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: 11993
InChIKey: JAZMKMZILHSKAQ-JOCHJYFZSA-N
Canonical SMILES: COC(=O)C2(CCS(=O)(=O)c1ccccc1)(COC(=N2)c3ccc(cc3)OCCCO)
Standard InChI: InChI=1S/C22H25NO7S/c1-28-21(25)22(12-15-31(26,27)19-6-3-2-4-7-19)16-30-20(23-22)17-8-10-18(11-9-17)29-14-5-13-24/h2-4,6-11,24H,5,12-16H2,1H3/t22-/m1/s1
Stored Murcko scaffold: N1=C(OCC1CCSc2ccccc2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.805; 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 · 3068513