Molecule card · MolClass #43108

4246082

4246082: 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: 4246082Mitochondrial Fusion · compound_name
MolClass ID: 43108
InChIKey: MFKFSVAFSUHGOG-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)C3C(=O)N(CCO)C1(C)(CC3(c2ccccc2(O1))))c4ccccc4
Standard InChI: InChI=1S/C23H26N2O4/c1-15(16-8-4-3-5-9-16)24-21(27)20-18-14-23(2,25(12-13-26)22(20)28)29-19-11-7-6-10-17(18)19/h3-11,15,18,20,26H,12-14H2,1-2H3,(H,24,27)
Stored Murcko scaffold: [N]1[CH]C([CH]NCc2ccccc2)C3c4ccccc4OC1C3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.772; 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 · 4246082