Molecule card · MolClass #11808

3103971

3103971: 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: 11808
InChIKey: FKAWLXNLHHIHLA-OQLQHIBWSA-N
Canonical SMILES: COCC(C(O)C(O)C(=O)NCCC(C)c3nc(C=CCC1OC2(CC(O)C1(C))(OC(C(CC(O)C(C)C(O)C(C)C=C(C)C(C)=CC=CC(C)=CC#N)OC)C(OP(=O)(O)O)C2(C)(C)))co3)N(C)C
Standard InChI: InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45?,46-,50?/m1/s1
Stored Murcko scaffold: n1cocc1C=CCC2OC3(OCCC3)CCC2

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: 17; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 27; CDK 2.12 · 2026-08-19
Topological polar surface area: 296.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1009.172 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.783; 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 · 3103971