Molecule card · MolClass #43022

859144

859144: 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: 859144Mitochondrial Fusion · compound_name
MolClass ID: 43022
InChIKey: DEOHLIFPIZMPNM-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC(C)=O))C2Nc4cccc3cccc(N2)c34
Standard InChI: InChI=1S/C21H20N2O4/c1-12(24)27-20-17(25-2)10-14(11-18(20)26-3)21-22-15-8-4-6-13-7-5-9-16(23-21)19(13)15/h4-11,21-23H,1-3H3
Stored Murcko scaffold: c1ccc(cc1)C2Nc3cccc4cccc(N2)c43

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.

14723606#33066
49643980#33090
853557#39138
17432579#39447
17408339#39526
24807924#40240
17403509#40496
17504896#41328
14725048#41542
24811797#42638
853195#42923
BTB 00551#80804
COc1cc(cc(OC)c1OC)C1Nc2cccc3cccc(N1)c23#154152

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.667; 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 · 859144