Molecule card · MolClass #9260

aldosterone

aldosterone: 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: aldosteroneBlood Brain Barrier · compound_name
MolClass ID: 9260
InChIKey: PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Canonical SMILES: CC24(CCC(=O)C=C4(CCC1C3CCC(C(=O)CO)C3(C=O)(CC(O)C12)))
Standard InChI: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
Stored Murcko scaffold: C=1[CH]CCC2C1CCC3C2CCC4CCCC43

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.257; 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.

Blood Brain Barrier
Dataset #7 · aldosterone