Molecule card · MolClass #27346

26669386

26669386: 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: 26669386Antifungal Pump Inhibitors · compound_name
MolClass ID: 27346
InChIKey: CREGDMUISXHGPA-PDGQHHTCSA-N
Canonical SMILES: C=CCON=C(CCC)C=1C(=O)CC(C)(C)CC=1(NC)
Standard InChI: InChI=1S/C16H26N2O2/c1-6-8-12(18-20-9-7-2)15-13(17-5)10-16(3,4)11-14(15)19/h7,17H,2,6,8-11H2,1,3-5H3/b18-12-
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
24783417#27706
26664820#28472
857690#33526
26658541#34774
24787063#37918
24820843#38173
857965#39013
4252236#39951
24821403#40108
14728366#40313
24805252#40828
7977378#40867
7977088#40872

View all molecules with this scaffold →

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.417; 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 · 26669386