Molecule card · MolClass #44495

24825007

24825007: 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: 24825007Mitochondrial Fusion · compound_name
MolClass ID: 44495
InChIKey: ZMEDHXRQSORORU-UHFFFAOYSA-N
Canonical SMILES: COc3cccc(C(=O)c1c(C)c(CCC#N)n2ccccc12)c3(OC)
Standard InChI: InChI=1S/C21H20N2O3/c1-14-16(10-7-12-22)23-13-5-4-9-17(23)19(14)20(24)15-8-6-11-18(25-2)21(15)26-3/h4-6,8-9,11,13H,7,10H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccn3ccccc23

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.

22405600#31094
24829829#31720
24827886#43484
22409802#45303
24828634#48638
24830118#48778

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.477; 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 · 24825007