Molecule card · MolClass #47262

17410055

17410055: 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: 17410055Mitochondrial Fusion · compound_name
MolClass ID: 47262
InChIKey: MCCHURHSWUEPDH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])n3cccn3
Standard InChI: InChI=1S/C17H14N4O3/c1-12-3-6-14(7-4-12)19-17(22)13-5-8-15(16(11-13)21(23)24)20-10-2-9-18-20/h2-11H,1H3,(H,19,22)
Stored Murcko scaffold: n1cccn1-c2ccc(cc2)[CH]Nc3ccccc3

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.

24818599#47051
17410324#47181
17410339#48671
24817523#48828

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.463; 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 · 17410055