Molecule card · MolClass #49920

22412819

22412819: 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: 22412819Mitochondrial Fusion · compound_name
MolClass ID: 49920
InChIKey: INKMRFJWZYZHIL-UHFFFAOYSA-N
Canonical SMILES: Cn2c3ccccc3(nc2(N=Nc1ccccc1))
Standard InChI: InChI=1S/C14H12N4/c1-18-13-10-6-5-9-12(13)15-14(18)17-16-11-7-3-2-4-8-11/h2-10H,1H3
Stored Murcko scaffold: N(=Nc1nc2ccccc2[nH]1)c3ccccc3

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.

17511586#50492
17508043#50596
17415633#50872

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.911; 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 · 22412819