Molecule card · MolClass #40884

24708213

24708213: 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: 24708213Mitochondrial Fusion · compound_name
MolClass ID: 40884
InChIKey: ZKSRLWDIPGOPBD-UHFFFAOYSA-N
Canonical SMILES: Fc1ccc(cc1)n2nnc(n2)c3cccnc3
Standard InChI: InChI=1S/C12H8FN5/c13-10-3-5-11(6-4-10)18-16-12(15-17-18)9-2-1-7-14-8-9/h1-8H
Stored Murcko scaffold: n1nn(nc1-c2cnccc2)-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.

47193375#27323
24708129#36224
24707947#36273
24707840#36451
24708146#36488
24708122#36514
24708076#36559
24707915#42136

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 56.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.224 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.753; 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 · 24708213