Molecule card · MolClass #11926

3173997

3173997: 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: 11926
InChIKey: BFUCTROUWLSVBH-WECPIXGDSA-N
Canonical SMILES: COC(=O)CC5C(C)(C)C(=O)C=CC5(C)(C1CCC3(C)(C(OC(=O)C2OC23(C1(=C)))c4ccoc4))
Standard InChI: InChI=1S/C27H32O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h8-10,12,14,17-18,21-22H,1,7,11,13H2,2-6H3/t17?,18?,21-,22?,25?,26-,27?/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C3OC43[CH]C(CCC24)C5C=C[CH]CC5

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.

C=C1C(C2(C)C=CC(=O)C(C)(C)C2CC(=O)OC)CCC2(C)C(c3ccoc3)OC(=O)C3OC132#155462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.689; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3173997