Molecule card · MolClass #42857

862420

862420: 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: 862420Mitochondrial Fusion · compound_name
MolClass ID: 42857
InChIKey: AUNFUILAOBLWAV-UHFFFAOYSA-N
Canonical SMILES: CC(C)OCCCn2c(nc1nc3ccccc3(nc12))c4ccco4
Standard InChI: InChI=1S/C19H20N4O2/c1-13(2)24-12-6-10-23-18(16-9-5-11-25-16)22-17-19(23)21-15-8-4-3-7-14(15)20-17/h3-5,7-9,11,13H,6,10,12H2,1-2H3
Stored Murcko scaffold: n1c2nc([nH]c2nc3ccccc13)-c4occc4

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.

862963#39531
863744#45416
863017#46977

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.721; 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 · 862420