Molecule card · MolClass #42917

14724381

14724381: 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: 14724381Mitochondrial Fusion · compound_name
MolClass ID: 42917
InChIKey: PKLBKECPTTUKNK-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)C2NCC(O2)c3ccc(cc3)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H23N3O3/c1-3-21(4-2)16-9-7-15(8-10-16)19-20-13-18(25-19)14-5-11-17(12-6-14)22(23)24/h5-12,18-20H,3-4,13H2,1-2H3
Stored Murcko scaffold: O1C(NCC1c2ccccc2)c3ccccc3

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.

51089747#28104
14724816#31290
[O-][N+](=O)c1ccc(cc1)C1CNC(CC)(O1)c1ccccc1#153480

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.134; 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 · 14724381