Molecule card · MolClass #34774

26658541

26658541: 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: 26658541Antifungal Pump Inhibitors · compound_name
MolClass ID: 34774
InChIKey: XZYFNMUHJRGSML-QINSGFPZSA-N
Canonical SMILES: CCCCCC1CC(C=C(C)C1C(=O)OC)=NO
Standard InChI: InChI=1S/C14H23NO3/c1-4-5-6-7-11-9-12(15-17)8-10(2)13(11)14(16)18-3/h8,11,13,17H,4-7,9H2,1-3H3/b15-12-
Stored Murcko scaffold: C1=CCCC[CH]1

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.

115655-93-1#3072
78-59-1#5046
2244-16-8#5765
1932514#15609
1984614#15987
856405#26575
24810582#26894
26669386#27346
24783417#27706
26664820#28472
857690#33526
24787063#37918
24820843#38173
857965#39013
4252236#39951
24821403#40108
14728366#40313
24805252#40828
7977378#40867
7977088#40872

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.167; 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 · 26658541