Molecule card · MolClass #40933

17505323

17505323: 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: 17505323Mitochondrial Fusion · compound_name
MolClass ID: 40933
InChIKey: GTAZLCVDNVIUKG-UHFFFAOYSA-N
Canonical SMILES: Cn4c(NCc1cc2OCOc2(cc1[N+](=O)[O-]))ncc4(c3ccc(F)cc3)
Standard InChI: InChI=1S/C18H15FN4O4/c1-22-15(11-2-4-13(19)5-3-11)9-21-18(22)20-8-12-6-16-17(27-10-26-16)7-14(12)23(24)25/h2-7,9H,8,10H2,1H3,(H,20,21)
Stored Murcko scaffold: n1cc([nH]c1NCc2ccc3OCOc3c2)-c4ccccc4

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.

17505055#40790
17504929#41845

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.609; 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 · 17505323