Molecule card · MolClass #46981

863005

863005: 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: 863005Mitochondrial Fusion · compound_name
MolClass ID: 46981
InChIKey: SLYCLRHHEHAUNQ-UHFFFAOYSA-N
Canonical SMILES: COCCCn2c(nc1nc3ccccc3(nc12))c4ccc(cc4)OC
Standard InChI: InChI=1S/C20H20N4O2/c1-25-13-5-12-24-19(14-8-10-15(26-2)11-9-14)23-18-20(24)22-17-7-4-3-6-16(17)21-18/h3-4,6-11H,5,12-13H2,1-2H3
Stored Murcko scaffold: n1c2nc([nH]c2nc3ccccc13)-c4ccccc4

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.

862933#41343
14743499#43605
14743498#43656
17401509#48046

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: 62.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.053; 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 · 863005