Molecule card · MolClass #2136

ROTENONE

ROTENONE: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ROTENONECompound accumulation in C. elegans · compound_name
MolClass ID: 2136
InChIKey: JUVIOZPCNVVQFO-TYCQWZJGSA-N
Canonical SMILES: COc4cc5OCC3Oc2c(ccc1OC(Cc12)C(=C)C)C(=O)C3c5(cc4(OC))
Standard InChI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20+,21-/m1/s1
Stored Murcko scaffold: O1c2ccc3[CH]C4c5ccccc5OCC4Oc3c2CC1

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.

LOPAC 01192#1200
6758#9694
3173749#11917
COc1cc2OCC3Oc4c5CC(Oc5ccc4C(=O)C3c2cc1OC)C(C)C#151916

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.558; 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 · 2.84315306582273