Structure of molecule 1516

Molecule card · MolClass #1516

Spironolactone

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
SpironolactoneFlucanozole Synergizer · compound_name
103469419Liver Toxcicity · compound_name
MolClass ID
1516
InChIKey
LXMSZDCAJNLERA-ZHYRCANASA-N
Canonical SMILES
CC(=O)SC5CC1=CC(=O)CCC1(C)C4CCC3(C)(C(CCC23(CCC(=O)O2))C45)
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+/m0/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 Ų
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.

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

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Spironolactone

  • Liver Toxcicity

    Dataset #17 · 103469419