Molecule card · MolClass #36894

17513697

17513697: 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: 17513697Mitochondrial Fusion · compound_name
MolClass ID: 36894
InChIKey: IKCLCMAJERYEHU-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c3c[n+](Cc2cccc(c2)Cl)c4CCCn34
Standard InChI: InChI=1S/C19H18ClN2/c20-17-9-4-6-15(12-17)13-21-14-18(16-7-2-1-3-8-16)22-11-5-10-19(21)22/h1-4,6-9,12,14H,5,10-11,13H2/q+1
Stored Murcko scaffold: c1ccc(cc1)-c2c[n+](c3n2CCC3)Cc4ccccc4

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.

17513200#34977
17514221#36902
17514182#37171

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 8.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.377; 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 · 17513697