Molecule card · MolClass #11935

2060374

2060374: 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: 11935
InChIKey: BYWKXGOBXNXUER-JORIMUEJSA-N
Canonical SMILES: CCC(C)C(OC(C)=O)C(=O)OC3C(O)C1C6(C)(C=CC(=O)C(C)(C)C6(CC(OC(=O)C(O)C(C)C)C1(C)C45(OC5(CC(c2ccoc2)C34(C)))))
Standard InChI: InChI=1S/C39H54O11/c1-11-20(4)30(47-21(5)40)34(45)49-32-29(43)31-36(8)14-12-25(41)35(6,7)24(36)17-26(48-33(44)28(42)19(2)3)38(31,10)39-27(50-39)16-23(37(32,39)9)22-13-15-46-18-22/h12-15,18-20,23-24,26-32,42-43H,11,16-17H2,1-10H3/t20?,23-,24?,26+,27+,28?,29+,30?,31?,32-,36-,37+,38+,39+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2CC3OC34C2CCC5C6C=C[CH]CC6CCC54

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 698.841 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.495; 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 · 2060374