Molecule card · MolClass #31964

14738198

14738198: 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: 14738198Antifungal Pump Inhibitors · compound_name
14738198Mitochondrial Fusion · compound_name
MolClass ID: 31964
InChIKey: WWSYXNDXMXBAOX-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1nc(nc(n1)n2nnc(C(C)=O)c2(C))OC
Standard InChI: InChI=1S/C13H19N7O2/c1-6-19(7-2)11-14-12(16-13(15-11)22-5)20-8(3)10(9(4)21)17-18-20/h6-7H2,1-5H3
Stored Murcko scaffold: n1nn(cc1)-c2ncncn2

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.

4246491#39221
24811095#41276
24810858#42655

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.683; 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 · 14738198
Mitochondrial Fusion
Dataset #19 · 14738198