Molecule card · MolClass #37086

861068

861068: 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: 861068Mitochondrial Fusion · compound_name
MolClass ID: 37086
InChIKey: MFPXQSHETAFTKO-UHFFFAOYSA-N
Canonical SMILES: Nc2nc3NC(CC(c1ccco1)n3(n2))c4ccc(c(c4)Cl)Cl
Standard InChI: InChI=1S/C15H13Cl2N5O/c16-9-4-3-8(6-10(9)17)11-7-12(13-2-1-5-23-13)22-15(19-11)20-14(18)21-22/h1-6,11-12H,7H2,(H3,18,19,20,21)
Stored Murcko scaffold: n1cnn2c1NC(c3ccccc3)CC2c4occc4

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.

861039#37490
846683#37809
7966117#38148
842932#38156
7966441#38178
7966660#45788

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.203 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.323; 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 · 861068