Molecule card · MolClass #32204

22413707

22413707: 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: 22413707Antifungal Pump Inhibitors · compound_name
22413707Mitochondrial Fusion · compound_name
MolClass ID: 32204
InChIKey: WJTKKZUAXAHULC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2cn(Cc1c(C)cc(C)cc1(C))nn2
Standard InChI: InChI=1S/C14H17N3O2/c1-9-5-10(2)12(11(3)6-9)7-17-8-13(15-16-17)14(18)19-4/h5-6,8H,7H2,1-4H3
Stored Murcko scaffold: n1nn(cc1)Cc2ccccc2

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.

2067946#17326
4240864#33692
22413991#39471
22413341#39587
22413706#40915
24811001#41956
3715298#42079
14726105#42568
14746204#43830
4240588#43952
14734259#44363

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 57.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.93; 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 · 22413707
Mitochondrial Fusion
Dataset #19 · 22413707