Molecule card · MolClass #50063

22408274

22408274: 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: 22408274Mitochondrial Fusion · compound_name
MolClass ID: 50063
InChIKey: PQGSYPIKDTVBJW-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2
Standard InChI: InChI=1S/C17H18N2O5S/c1-17(2,3)11-4-6-12(7-5-11)18-14(20)10-24-16(21)13-8-9-15(25-13)19(22)23/h4-9H,10H2,1-3H3,(H,18,20)
Stored Murcko scaffold: O([CH]c1sccc1)C[CH]Nc2ccccc2

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.

24825938#49111
22407926#50067

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 126.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.462; 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 · 22408274