Molecule card · MolClass #1964

Ethynodiol diacetate

Ethynodiol diacetate: 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: Ethynodiol diacetateFlucanozole Synergizer · compound_name
MolClass ID: 1964
InChIKey: ONKUMRGIYFNPJW-KIEAKMPYSA-N
Canonical SMILES: C#CC3(CCC2C4CCC1=CC(CCC1C4(CCC23(C)))OC(C)=O)(OC(C)=O)
Standard InChI: InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
Stored Murcko scaffold: C1=C2CCC3C(CCC4CCCC43)C2CCC1

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.

Lynestrenol#1559
HMDB05849#24171
CC(=O)OC1CCC2C3CCC4(C)C(CCC4(OC(C)=O)C#C)C3CCC2=C1#155115
CC12CCC3C(CCC4=CCCCC34)C1CCC2(O)C#C#155295
CC(=O)OC1CCC2C3CCC4(C)C(CC(C#C)C4OC(C)=O)C3CCC2=C1#156570

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.997; 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.

Flucanozole Synergizer
Dataset #3 · Ethynodiol diacetate