Molecule card · MolClass #11829

279

279: 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: 11829
InChIKey: PUAVTDKYTXNVBU-OIDHKYIRSA-N
Canonical SMILES: COc7cc5CCN(C)C6Cc1ccc(cc1)Oc3cc(ccc3(OC(=O)c2ccc(cc2)[N+](=O)[O-]))CC4c8c(CCN4(C))cc(OC)c(OC)c8(Oc7(cc56))
Standard InChI: InChI=1S/C44H43N3O9/c1-45-18-16-29-23-37(51-3)39-25-33(29)34(45)20-26-6-13-32(14-7-26)54-38-22-27(8-15-36(38)56-44(48)28-9-11-31(12-10-28)47(49)50)21-35-41-30(17-19-46(35)2)24-40(52-4)42(53-5)43(41)55-39/h6-15,22-25,34-35H,16-21H2,1-5H3/t34-,35+/m0/s1
Stored Murcko scaffold: O([CH]c1ccccc1)c2ccc3cc2Oc4ccc(cc4)CC5NCCc6ccc(Oc7cccc8c7C(NCC8)C3)cc65

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 757.829 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.721; 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 · 279