Molecule card · MolClass #49868

22415094

22415094: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 22415094Mitochondrial Fusion · compound_name
MolClass ID: 49868
InChIKey: PRVZNFZEBQKLHE-UHFFFAOYSA-N
Canonical SMILES: Cc2ccccc2(N=NC=1C(C)=NN(C(N)=S)C=1(O))
Standard InChI: InChI=1S/C12H13N5OS/c1-7-5-3-4-6-9(7)14-15-10-8(2)16-17(11(10)18)12(13)19/h3-6,18H,1-2H3,(H2,13,19)
Stored Murcko scaffold: [N]1N=CC(N=Nc2ccccc2)=C1

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.

47203798#28668
24780719#49800
22414629#49869

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.522; 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.

Mitochondrial Fusion
Dataset #19 · 22415094