Molecule card · MolClass #41362

848186

848186: 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: 848186Mitochondrial Fusion · compound_name
MolClass ID: 41362
InChIKey: ZJFPNYQAZRMYPG-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)NC(=O)CC2NC3CCCCC3(NC2(=O))
Standard InChI: InChI=1S/C17H23N3O2/c1-11-5-4-6-12(9-11)18-16(21)10-15-17(22)20-14-8-3-2-7-13(14)19-15/h4-6,9,13-15,19H,2-3,7-8,10H2,1H3,(H,18,21)(H,20,22)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CC2[CH]NC3CCCCC3N2

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.

24804633#33742
4264598#45224

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.376; 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 · 848186