Molecule card · MolClass #12280

3652050

3652050: 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: 12280
InChIKey: UIHVXPOBJXGXKO-FXAWDEMLSA-N
Canonical SMILES: CC1CC(OCCCCOC(=O)NCCCCCC(=O)NO)OC(=C1)C(=O)N2CCOCC2
Standard InChI: InChI=1S/C22H37N3O8/c1-17-15-18(21(27)25-9-13-30-14-10-25)33-20(16-17)31-11-5-6-12-32-22(28)23-8-4-2-3-7-19(26)24-29/h15,17,20,29H,2-14,16H2,1H3,(H,23,28)(H,24,26)/t17-,20+/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCOCC2)=CCCC1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.116; 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 · 3652050