Molecule card · MolClass #50209

22402874

22402874: 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: 22402874Mitochondrial Fusion · compound_name
MolClass ID: 50209
InChIKey: KBWPRWRBASZIFZ-UHFFFAOYSA-N
Canonical SMILES: CN(CC(=O)Nc1ccc(c(c1)Cl)Cl)C(=O)C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C20H24Cl2N2O2/c1-24(11-18(25)23-15-2-3-16(21)17(22)7-15)19(26)20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,23,25)
Stored Murcko scaffold: [N]([CH]C12CC3CC(CC(C3)C1)C2)C[CH]Nc4ccccc4

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: 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: 49.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.792; 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 · 22402874