Molecule card · MolClass #12219

3636053

3636053: 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: 12219
InChIKey: IZVMWBUZQOFWPH-GKPDNFNUSA-N
Canonical SMILES: COC4OC(COC(=O)NCCCCCC(=O)NO)C(OC(=O)Nc1ccc2OCOc2(c1))C5OC(=O)C(CC=CCC(Cc3ccccc3)C(=O)OC45)Cc6ccccc6
Standard InChI: InChI=1S/C44H51N3O14/c1-54-42-39-38(59-40(49)30(23-28-13-5-2-6-14-28)17-10-11-18-31(41(50)60-39)24-29-15-7-3-8-16-29)37(61-44(52)46-32-20-21-33-34(25-32)57-27-56-33)35(58-42)26-55-43(51)45-22-12-4-9-19-36(48)47-53/h2-3,5-8,10-11,13-16,20-21,25,30-31,35,37-39,42,53H,4,9,12,17-19,22-24,26-27H2,1H3,(H,45,51)(H,46,52)(H,47,48)/b11-10+/t30-,31-,35+,37+,38-,39+,42-/m0/s1
Stored Murcko scaffold: O([CH]Nc1ccc2OCOc2c1)C3COCC4O[CH]C(CC=CCC([CH]OC34)Cc5ccccc5)Cc6ccccc6

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.

1952947#13874
1952969#13875

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 845.889 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.545; 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 · 3636053