Structure of molecule 2276

Molecule card · MolClass #2276

FLURANDRENOLIDE

FLURANDRENOLIDE: 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

Imported compound names
FLURANDRENOLIDECompound accumulation in C. elegans · compound_name
MolClass ID
2276
InChIKey
POPFMWWJOGLOIF-HGGZDVTJSA-N
Canonical SMILES
CC3(C)(OC4CC2C5CC(F)C1=CC(=O)CCC1(C)C5(C(O)CC2(C)C4(O3)(C(=O)CO)))
Standard InChI
InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13?,14?,16-,17+,19-,20?,22+,23+,24-/m1/s1
Stored Murcko scaffold
O1COC2C1CC3C2CCC4C5C(=C[CH]CC5)CCC43

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
93.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.515 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.654
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.

  • Compound accumulation in C. elegans

    Dataset #4 · -22.380786949067