Molecule card · MolClass #12222

3636061

3636061: 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: 12222
InChIKey: VWGNLKBWZBGGPR-UBRKJANYSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)OC4C(COC(=O)NCCCCCC(=O)NO)OC(OC)C5OC(=O)C(CC=CCC(Cc2ccc3ccccc3(c2))C(=O)OC45)Cc6ccc7ccccc7(c6)
Standard InChI: InChI=1S/C52H57N3O13/c1-62-42-25-23-41(24-26-42)54-52(60)68-45-43(32-64-51(59)53-27-11-3-4-18-44(56)55-61)65-50(63-2)47-46(45)66-48(57)39(30-33-19-21-35-12-5-7-14-37(35)28-33)16-9-10-17-40(49(58)67-47)31-34-20-22-36-13-6-8-15-38(36)29-34/h5-10,12-15,19-26,28-29,39-40,43,45-47,50,61H,3-4,11,16-18,27,30-32H2,1-2H3,(H,53,59)(H,54,60)(H,55,56)/b10-9+/t39-,40-,43-,45-,46+,47-,50+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)C2COCC3O[CH]C(CC=CCC([CH]OC23)Cc4ccc5ccccc5c4)Cc6ccc7ccccc7c6

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 932.023 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.235; 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 · 3636061