Molecule card · MolClass #34032

22412781

22412781: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 22412781Antifungal Pump Inhibitors · compound_name
22412781Mitochondrial Fusion · compound_name
MolClass ID: 34032
InChIKey: GNKLQWVFZNKXNV-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)OCCc1n(C)cc[n+]1(C)
Standard InChI: InChI=1S/C10H18N3O2/c1-11(2)10(14)15-8-5-9-12(3)6-7-13(9)4/h6-7H,5,8H2,1-4H3/q+1
Stored Murcko scaffold: c1c[nH+]c[nH]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.

78865-83-5#7715
861898#27280
22412886#27828
862125#28708
24829383#30752
24811397#34643
22403577#35615
859980#35647
22414519#36238
24830603#36854

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 212.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.269; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 22412781
Mitochondrial Fusion
Dataset #19 · 22412781