Molecule card · MolClass #49121

24823458

24823458: 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: 24823458Mitochondrial Fusion · compound_name
MolClass ID: 49121
InChIKey: ASRRIHIIYCGWAD-UHFFFAOYSA-N
Canonical SMILES: CC3=NN(C(N)=S)C(O)=C3(N=Nc1ccc2ccccc2(c1))
Standard InChI: InChI=1S/C15H13N5OS/c1-9-13(14(21)20(19-9)15(16)22)18-17-12-7-6-10-4-2-3-5-11(10)8-12/h2-8,21H,1H3,(H2,16,22)
Stored Murcko scaffold: [N]1N=CC(N=Nc2ccc3ccccc3c2)=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.

No other molecules currently have this stored scaffold.

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: 311.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.562; 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 · 24823458