Molecule card · MolClass #2238

SPIRONOLACTONE

SPIRONOLACTONE: 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: SPIRONOLACTONECompound accumulation in C. elegans · compound_name
MolClass ID: 2238
InChIKey: LXMSZDCAJNLERA-CKEXIXQXSA-N
Canonical SMILES: [H]C45(CCC2(C)(C([H])(CCC12(CCC(=O)O1))C5([H])(C(CC3=CC(=O)CCC34(C))SC(C)=O)))
Standard InChI: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18+,19+,21?,22+,23+,24+/m1/s1
Stored Murcko scaffold: O1[CH]CCC12CCC3C4CCC5=C[CH]CCC5C4CCC32

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.445; 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 · -5.71117547817876