Molecule card · MolClass #40092

17507171

17507171: 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: 17507171Mitochondrial Fusion · compound_name
MolClass ID: 40092
InChIKey: YQOPFILXEFXBQU-UHFFFAOYSA-O
Canonical SMILES: Cc1ccc(cc1[N+](=O)[O-])NC(=O)C(C)[n+]2ccccc2
Standard InChI: InChI=1S/C15H15N3O3/c1-11-6-7-13(10-14(11)18(20)21)16-15(19)12(2)17-8-4-3-5-9-17/h3-10,12H,1-2H3/p+1
Stored Murcko scaffold: c1ccc(cc1)N[CH]C[n+]2ccccc2

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.

17408230#39514
24821166#44007
24802955#45810

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: 76.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.3; 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 · 17507171