Molecule card · MolClass #49800

24780719

24780719: 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: 24780719Mitochondrial Fusion · compound_name
MolClass ID: 49800
InChIKey: CNHIOUOLMVLQJV-UHFFFAOYSA-N
Canonical SMILES: Cc2cccc(N=NC=1C(C)=NN(C(N)=S)C=1(O))c2(C)
Standard InChI: InChI=1S/C13H15N5OS/c1-7-5-4-6-10(8(7)2)15-16-11-9(3)17-18(12(11)19)13(14)20/h4-6,19H,1-3H3,(H2,14,20)
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
22415094#49868
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: 289.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.959; 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 · 24780719