Molecule card · MolClass #26051

856641

856641: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 856641Antifungal Pump Inhibitors · compound_name
856641Mitochondrial Fusion · compound_name
MolClass ID: 26051
InChIKey: FYVORUCTPPGRHK-UHFFFAOYSA-N
Canonical SMILES: CC1C(C#N)=C(N=C2CC(C)(C)CC(O)=C12)SC
Standard InChI: InChI=1S/C14H18N2OS/c1-8-9(7-15)13(18-4)16-10-5-14(2,3)6-11(17)12(8)10/h8,17H,5-6H2,1-4H3
Stored Murcko scaffold: N=1C=CCC2=CCCCC12

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.

24809375#26953
856568#36624
24831937#40297

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.143; 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 · 856641
Mitochondrial Fusion
Dataset #19 · 856641