Molecule card · MolClass #27943

17514139

17514139: 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: 17514139Antifungal Pump Inhibitors · compound_name
17514139Mitochondrial Fusion · compound_name
MolClass ID: 27943
InChIKey: OGWJUJOLQLIIFL-UHFFFAOYSA-N
Canonical SMILES: CCC(C)Sc3cc(C)c(C#N)c2nc1ccccc1n23
Standard InChI: InChI=1S/C17H17N3S/c1-4-12(3)21-16-9-11(2)13(10-18)17-19-14-7-5-6-8-15(14)20(16)17/h5-9,12H,4H2,1-3H3
Stored Murcko scaffold: n1c2ccccc2n3ccccc13

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.

1584915#15622
17385901#27703
17387078#29306
14742201#30885
14724166#31384
24783496#36671
17406728#38443
842258#42239
14743375#43619
14746210#44478
14743374#45633
17515486#45794
24814460#49312
863107#52328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 66.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.292; 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 · 17514139
Mitochondrial Fusion
Dataset #19 · 17514139