Molecule card · MolClass #45427

17509294

17509294: 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: 17509294Mitochondrial Fusion · compound_name
MolClass ID: 45427
InChIKey: VBOQJDGMDZVLGP-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(nn2(CCCC(=O)NC(C)c1ccccc1))[N+](=O)[O-]
Standard InChI: InChI=1S/C16H20N4O3/c1-12-11-15(20(22)23)18-19(12)10-6-9-16(21)17-13(2)14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,21)
Stored Murcko scaffold: n1cccn1CCC[CH]NCc2ccccc2

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.

24781011#42614
17509262#47261

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.974; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17509294