Molecule card · MolClass #42131

24828906

24828906: 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: 24828906Mitochondrial Fusion · compound_name
MolClass ID: 42131
InChIKey: DSKALQAVJDUVQW-UHFFFAOYSA-N
Canonical SMILES: O=Nc2c(cc1ccccn12)c3ccccc3
Standard InChI: InChI=1S/C14H10N2O/c17-15-14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-16(12)14/h1-10H
Stored Murcko scaffold: c1ccc(cc1)-c2cc3ccccn3c2

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.

1034979#13776
24807022#27922
17412801#30067
24795600#32706
17410680#33093
17402317#41070
24824485#42240
17402681#42482
24821438#44271
24783402#45672

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 33.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 222.243 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.323; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24828906