Molecule card · MolClass #2183

ISOROTENONE

ISOROTENONE: 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: ISOROTENONECompound accumulation in C. elegans · compound_name
MolClass ID: 2183
InChIKey: DJDRQIXLFYUYAA-LEWJYISDSA-N
Canonical SMILES: [H]C35(COc1cc(OC)c(cc1C5([H])(C(=O)c4ccc2oc(cc2c4(O3))C(C)C))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/h5-9,11,20-21H,10H2,1-4H3/t20-,21+/m0/s1
Stored Murcko scaffold: o1ccc2c1ccc3[CH]C4c5ccccc5OCC4Oc32

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.

2060216#11929
COc1cc2c(cc1OC)C1C(=O)c3ccc4oc(C(C)C)cc4c3OC1CO2#155559

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: 67.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.053; 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.

Compound accumulation in C. elegans
Dataset #4 · -3.10468537949229