Molecule card · MolClass #11952

1000089

1000089: 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: 11952
InChIKey: KGTDRFCXGRULNK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2c4cc5C(=O)c6c7OC1OC(C)(C(O)C(C1(O))N(C)C)c7(cc(O)c6(C(=O)c5(c(O)c4(C(CC2(C)(O))OC3OC(C)C(OC)C(C)(OC)C3(OC)))))
Standard InChI: InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3
Stored Murcko scaffold: O1c2c3cc4cc5c(cc4cc3ccc2C6OC1CCC6)C(OC7OCCCC7)CCC5

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 229.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 787.805 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.272; 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 · 1000089