Molecule card · MolClass #12096

3556672

3556672: 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: 12096
InChIKey: DFVWLVWIOBUJHZ-GKWGUFPOSA-N
Canonical SMILES: C=CCOC(=O)OC3C(OC)OC(COC(=O)NCCCCCC(=O)NO)C2OC(=O)C(CC=CCC(Cc1ccccc1)C(=O)OC23)Cc4cccc(c4)Br
Standard InChI: InChI=1S/C40H49BrN2O13/c1-3-21-51-40(48)56-35-34-33(31(53-38(35)50-2)25-52-39(47)42-20-11-5-8-19-32(44)43-49)54-36(45)29(23-27-15-12-18-30(41)24-27)17-10-9-16-28(37(46)55-34)22-26-13-6-4-7-14-26/h3-4,6-7,9-10,12-15,18,24,28-29,31,33-35,38,49H,1,5,8,11,16-17,19-23,25H2,2H3,(H,42,47)(H,43,44)/b10-9+/t28-,29-,31-,33-,34+,35-,38+/m1/s1
Stored Murcko scaffold: O1[CH]C(CC=CCC([CH]OC2CCOCC12)Cc3ccccc3)Cc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 845.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.327; 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 · 3556672