Molecule card · MolClass #36809

4254613

4254613: 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: 4254613Mitochondrial Fusion · compound_name
MolClass ID: 36809
InChIKey: VFUVFVGOGGWBCW-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(CON2C(=O)C(C)=[N+]([O-])c1ccccc12)cc3(OC)
Standard InChI: InChI=1S/C18H18N2O5/c1-12-18(21)20(15-7-5-4-6-14(15)19(12)22)25-11-13-8-9-16(23-2)17(10-13)24-3/h4-10H,11H2,1-3H3
Stored Murcko scaffold: O(N1[CH]C=[NH+]c2ccccc21)Cc3ccccc3

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.

7976175#25995
4260589#35852
14735089#36057
4262039#36304
14739217#37405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.632; 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 · 4254613