Molecule card · MolClass #36100

24787958

24787958: 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: 24787958Mitochondrial Fusion · compound_name
MolClass ID: 36100
InChIKey: MFZMNRDZDHTFGX-VMPITWQZSA-N
Canonical SMILES: CN=C2C=CC(=CC(C(=O)C=Cc1cccc(c1Cl)Cl)=C2(O))Br
Standard InChI: InChI=1S/C17H12BrCl2NO2/c1-21-14-7-6-11(18)9-12(17(14)23)15(22)8-5-10-3-2-4-13(19)16(10)20/h2-9H,1H3,(H,21,23)/b8-5+
Stored Murcko scaffold: C1=CC=CC(=C[CH]1)[CH]C=Cc2ccccc2

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.

24784806#27597
22405324#29016
14719113#36544
17387256#36842
17386654#37076
22413649#37666
17386998#38191
22404984#39008
22412726#39245

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: 49.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.093 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.893; 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 · 24787958