Molecule card · MolClass #43495

4258095

4258095: 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: 4258095Mitochondrial Fusion · compound_name
MolClass ID: 43495
InChIKey: IVYDWYLOBKDQEU-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)NC2CC(=O)N(C2(=O))c3ccc(cc3(OC))OC
Standard InChI: InChI=1S/C20H22N2O4/c1-4-13-5-7-14(8-6-13)21-16-12-19(23)22(20(16)24)17-10-9-15(25-2)11-18(17)26-3/h5-11,16,21H,4,12H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)NC2[CH]N([CH]C2)c3ccccc3

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.

8011-4278#24775
860820#33749
24794194#34689
24794890#39695
24785707#40663
14735755#45815
14736359#47369
4259889#47531
16953639#48409

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.301; 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 · 4258095