Molecule card · MolClass #35598

4259240

4259240: 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: 4259240Mitochondrial Fusion · compound_name
MolClass ID: 35598
InChIKey: PEQPGPBZDAYBSK-UHFFFAOYSA-N
Canonical SMILES: [O-][N+]4=CC(c1cc2ccccc2(o1))=[N+]([O-])C3CCCCC34
Standard InChI: InChI=1S/C16H16N2O3/c19-17-10-14(18(20)13-7-3-2-6-12(13)17)16-9-11-5-1-4-8-15(11)21-16/h1,4-5,8-10,12-13H,2-3,6-7H2
Stored Murcko scaffold: o1c2ccccc2cc1C=3C=[NH+]C4CCCCC4[NH+]3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.486; 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 · 4259240