Molecule card · MolClass #49208

24817161

24817161: 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: 24817161Mitochondrial Fusion · compound_name
MolClass ID: 49208
InChIKey: PQYCXBIKLGOVNX-UHFFFAOYSA-N
Canonical SMILES: CC2=NN(C(N)=S)C(=O)C2(N=Nc1ccccc1)
Standard InChI: InChI=1S/C11H11N5OS/c1-7-9(10(17)16(15-7)11(12)18)14-13-8-5-3-2-4-6-8/h2-6,9H,1H3,(H2,12,18)
Stored Murcko scaffold: [N]1N=CC(N=Nc2ccccc2)[CH]1

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.

47201031#33822
17388248#51255
14727089#51823
14725553#51840

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.99; 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 · 24817161