Molecule card · MolClass #26865

26657973

26657973: 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: 26657973Antifungal Pump Inhibitors · compound_name
MolClass ID: 26865
InChIKey: FXKCXGBBUBCRPU-UHFFFAOYSA-N
Canonical SMILES: C=C(C(=O)O)C1CCC2(C)(CCCC(C)(O)C2(C1))
Standard InChI: InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)
Stored Murcko scaffold: C1CCC2CCCCC2C1

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.

29350-73-0#2409
NOCAS_M349#4878
16423-19-1#5134
16423-19-1#7496
1524576#15610
24824011#27111
CC(=O)C=CC1C(C)(O)CCC2C(C)(C)CCCC21C#155674
CC(C=C)=CCC1C(C)(O)CCC2C(C)(C)CCCC21C#156320

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.269; 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.

Antifungal Pump Inhibitors
Dataset #18 · 26657973