Molecule card · MolClass #2070

MEGESTROL ACETATE

MEGESTROL ACETATE: 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: MEGESTROL ACETATECompound accumulation in C. elegans · compound_name
MolClass ID: 2070
InChIKey: RQZAXGRLVPAYTJ-VSUSFZLSSA-N
Canonical SMILES: CC(=O)OC2(CCC1C3C=C(C)C4=CC(=O)CCC4(C)(C3(CCC12(C))))(C(C)=O)
Standard InChI: InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18?,19?,20?,22?,23?,24-/m0/s1
Stored Murcko scaffold: C=1[CH]CCC2C1C=CC3C2CCC4CCCC34

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.

Canrenoic acid potassium salt#1762
Dydrogesterone#1882
Megestrol acetate#1932
Nomegestrol acetate#1999
CANRENOIC ACID, POTASSIUM SALT#2234
103333818#25299
CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C#155069
CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C)C(C)=O#155094
CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C)C(C)=O#155139
[K+].[O-]C(=O)CCC1(O)CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C#155434
CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C)C(C)=O#156114

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.049; 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 · 7.43236067702352