Molecule card · MolClass #27183

17406762

17406762: 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: 17406762Antifungal Pump Inhibitors · compound_name
17406762Mitochondrial Fusion · compound_name
MolClass ID: 27183
InChIKey: YNCOLMSSAXSHFD-UHFFFAOYSA-N
Canonical SMILES: N#CCSc2ncnc1c2(cnn1(CCO))
Standard InChI: InChI=1S/C9H9N5OS/c10-1-4-16-9-7-5-13-14(2-3-15)8(7)11-6-12-9/h5-6,15H,2-4H2
Stored Murcko scaffold: n1cnc2[nH]ncc2c1

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.

LOPAC 00566#68
133762-78-4#2949
315-30-0#6392
26664369#28276
24816098#31621
24815896#38281
3716147#39898
24823121#47297

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 235.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.262; 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 · 17406762
Mitochondrial Fusion
Dataset #19 · 17406762