Molecule card · MolClass #39514

17408230

17408230: 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: 17408230Mitochondrial Fusion · compound_name
MolClass ID: 39514
InChIKey: CREFLBNPVMTLHX-UHFFFAOYSA-O
Canonical SMILES: Cc1ccc[n+](c1)C(C)C(=O)Nc2ccc(C)c(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H17N3O3/c1-11-5-4-8-18(10-11)13(3)16(20)17-14-7-6-12(2)15(9-14)19(21)22/h4-10,13H,1-3H3/p+1
Stored Murcko scaffold: c1ccc(cc1)N[CH]C[n+]2ccccc2

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.

17507171#40092
24821166#44007
24802955#45810

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.526; 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 · 17408230