Molecule card · MolClass #46657

4244972

4244972: 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: 4244972Mitochondrial Fusion · compound_name
MolClass ID: 46657
InChIKey: JCXOAVPVIMSZCX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n3nnc2C(=O)N(C=Nc23)CC(=O)NCC4CCCO4
Standard InChI: InChI=1S/C18H20N6O4/c1-27-13-6-4-12(5-7-13)24-17-16(21-22-24)18(26)23(11-20-17)10-15(25)19-9-14-3-2-8-28-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,25)
Stored Murcko scaffold: n1nn(c2N=CN([CH]c12)C[CH]NCC3OCCC3)-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.

4246061#44993
7969520#46707

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.31; 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 · 4244972