Molecule card · MolClass #41828

7973510

7973510: 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: 7973510Mitochondrial Fusion · compound_name
MolClass ID: 41828
InChIKey: JSJQQTVPNWWWAY-UHFFFAOYSA-N
Canonical SMILES: COCCOC(=O)C3=C(N)OC(C)=C(C(=O)OC)C23(C(=O)Nc1ccccc12)
Standard InChI: InChI=1S/C19H20N2O7/c1-10-13(16(22)26-3)19(11-6-4-5-7-12(11)21-18(19)24)14(15(20)28-10)17(23)27-9-8-25-2/h4-7H,8-9,20H2,1-3H3,(H,21,24)
Stored Murcko scaffold: O1C=CC2(C=C1)[CH]Nc3ccccc32

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.

4264524#40016
866056#44333
843893#45125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.292; 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 · 7973510