Molecule card · MolClass #43319

24827090

24827090: 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: 24827090Mitochondrial Fusion · compound_name
MolClass ID: 43319
InChIKey: GGYZGSNSYVBSRT-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)COC(=O)C=1CCC(=O)NN=1)c(C)n3(CCc2ccccc2)
Standard InChI: InChI=1S/C21H23N3O4/c1-14-12-17(15(2)24(14)11-10-16-6-4-3-5-7-16)19(25)13-28-21(27)18-8-9-20(26)23-22-18/h3-7,12H,8-11,13H2,1-2H3,(H,23,26)
Stored Murcko scaffold: N=1N[CH]CCC1[CH]OC[CH]c2ccn(c2)CCc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.053; 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 · 24827090