Molecule card · MolClass #35594

14735017

14735017: 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: 14735017Mitochondrial Fusion · compound_name
MolClass ID: 35594
InChIKey: KBZFTZJYMLOYLC-UHFFFAOYSA-N
Canonical SMILES: CC3C(c1ccccc1)=[N+]([O-])C2(CCCCC2)N3(O)
Standard InChI: InChI=1S/C15H20N2O2/c1-12-14(13-8-4-2-5-9-13)17(19)15(16(12)18)10-6-3-7-11-15/h2,4-5,8-9,12,18H,3,6-7,10-11H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2=[NH+]C3(NC2)CCCCC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.01; 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 · 14735017