Molecule card · MolClass #40471

22413624

22413624: 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: 22413624Mitochondrial Fusion · compound_name
MolClass ID: 40471
InChIKey: FHNPPLVMNBLNFV-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(C2(C)(CCC3(C(=O)Nc1c(cccc1Cl)Cl)(C(C2(=O))Br)))
Standard InChI: InChI=1S/C17H18BrCl2NO2/c1-15(2)16(3)7-8-17(15,12(18)13(16)22)14(23)21-11-9(19)5-4-6-10(11)20/h4-6,12H,7-8H2,1-3H3,(H,21,23)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C23C[CH]C(CC2)C3

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.

14741406#42454
22414824#43289
14740769#43856
14740768#45512

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.14 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.087; 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 · 22413624