Molecule card · MolClass #36415

842897

842897: 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: 842897Mitochondrial Fusion · compound_name
MolClass ID: 36415
InChIKey: CKGOKJIATFRGOS-UHFFFAOYSA-N
Canonical SMILES: Cc2cc3c4ccccc4(NC(c1ccc(O)cc1)n3(n2))
Standard InChI: InChI=1S/C17H15N3O/c1-11-10-16-14-4-2-3-5-15(14)18-17(20(16)19-11)12-6-8-13(21)9-7-12/h2-10,17-18,21H,1H3
Stored Murcko scaffold: n1ccc2-c3ccccc3NC(c4ccccc4)n12

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.

844427#36153
850366#36402
852640#36740
853540#37119

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.553; 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 · 842897