Molecule card · MolClass #50560

17509078

17509078: 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: 17509078Mitochondrial Fusion · compound_name
MolClass ID: 50560
InChIKey: XIWKMFXEMLHGJB-UHFFFAOYSA-N
Canonical SMILES: CC4(C)(CC(C)(c1ccc(cc1)[N+](=O)[O-])c2ccccc2N4(C(=O)c3ccccc3))
Standard InChI: InChI=1S/C25H24N2O3/c1-24(2)17-25(3,19-13-15-20(16-14-19)27(29)30)21-11-7-8-12-22(21)26(24)23(28)18-9-5-4-6-10-18/h4-16H,17H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N2c3ccccc3C(c4ccccc4)CC2

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.

17507189#34001
17508592#50559

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.519; 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 · 17509078