Molecule card · MolClass #33150

22412399

22412399: 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: 22412399Antifungal Pump Inhibitors · compound_name
22412399Mitochondrial Fusion · compound_name
MolClass ID: 33150
InChIKey: SSSYEWMEKZAAPX-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)n2nc3c(nnc(C)c3(c2(C)))S
Standard InChI: InChI=1S/C15H16N4OS/c1-4-20-12-7-5-11(6-8-12)19-10(3)13-9(2)16-17-15(21)14(13)18-19/h5-8H,4H2,1-3H3,(H,17,21)
Stored Murcko scaffold: n1ncc2cn(nc2c1)-c3ccccc3

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.

22412087#28538
22412368#37248
17387961#37360
17407045#37549
22412489#37638
17409222#37910
22412369#40140

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.105; 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 · 22412399
Mitochondrial Fusion
Dataset #19 · 22412399