Molecule card · MolClass #11867

2022496

2022496: 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: 11867
InChIKey: YAXLDJFKHIKXLE-WFXMLNOXSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccccc1)C2(CCCO))C(=O)N3CCOCC3
Standard InChI: InChI=1S/C21H29NO5/c1-2-26-21-17(9-6-12-23)18(16-7-4-3-5-8-16)15-19(27-21)20(24)22-10-13-25-14-11-22/h3-5,7-8,15,17-18,21,23H,2,6,9-14H2,1H3/t17-,18-,21-/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCOCC2)=CC(c3ccccc3)CC1

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.

2019580#11586
3652102#12295
3652137#12298

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.053; 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 · 2022496