Molecule card · MolClass #1850

Halcinonide

Halcinonide: 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: HalcinonideFlucanozole Synergizer · compound_name
MolClass ID: 1850
InChIKey: MUQNGPZZQDCDFT-JNQJZLCISA-N
Canonical SMILES: CC3(C)(OC4CC2C5CCC1=CC(=O)CCC1(C)C5(F)(C(O)CC2(C)C4(O3)(C(=O)CCl)))
Standard InChI: InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
Stored Murcko scaffold: O1COC2C1CC3C2CCC4C5C(=C[CH]CC5)CCC43

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.

Flurandrenolide#1847
FLURANDRENOLIDE#2276
CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO#151956
CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CCl#155044

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.96 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.03; 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 · Halcinonide