Molecule card · MolClass #45228

860665

860665: 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: 860665Mitochondrial Fusion · compound_name
MolClass ID: 45228
InChIKey: CAHGAIITDRJNTB-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c4nc2nc5ccccc5(nc2n4(Cc3ccco3))
Standard InChI: InChI=1S/C20H14N4O/c1-2-7-14(8-3-1)19-23-18-20(24(19)13-15-9-6-12-25-15)22-17-11-5-4-10-16(17)21-18/h1-12H,13H2
Stored Murcko scaffold: n1c2nc(-c3ccccc3)n(c2nc4ccccc14)Cc5occc5

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.

860732#46865
860419#46967

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 56.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.377; 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 · 860665