Molecule card · MolClass #33954

22416974

22416974: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 22416974Antifungal Pump Inhibitors · compound_name
22416974Mitochondrial Fusion · compound_name
MolClass ID: 33954
InChIKey: LXNDLNJERAGOBV-WYMLVPIESA-N
Canonical SMILES: COc3ccc4CCC2C(=NN(C(C)=CC(C)=O)C2(c1ccc(F)cc1))c4(c3)
Standard InChI: InChI=1S/C23H23FN2O2/c1-14(12-15(2)27)26-23(17-4-8-18(24)9-5-17)20-11-7-16-6-10-19(28-3)13-21(16)22(20)25-26/h4-6,8-10,12-13,20,23H,7,11H2,1-3H3/b14-12+
Stored Murcko scaffold: N=1NC(c2ccccc2)C3C1c4ccccc4CC3

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.

1915816#12813
1918959#18122
24805731#39039
24780809#40135

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.707; 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 · 22416974
Mitochondrial Fusion
Dataset #19 · 22416974