Molecule card · MolClass #43202

24820169

24820169: 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: 24820169Mitochondrial Fusion · compound_name
MolClass ID: 43202
InChIKey: IWWBSVRQHVNTEC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)n4nccc4(C3=NN(c2cccc(c2)C(F)(F)F)C(=O)N(C)C3(=O))
Standard InChI: InChI=1S/C21H16F3N5O2/c1-13-6-8-15(9-7-13)28-17(10-11-25-28)18-19(30)27(2)20(31)29(26-18)16-5-3-4-14(12-16)21(22,23)24/h3-12H,1-2H3
Stored Murcko scaffold: [N]1[CH]C(=NN([CH]1)c2ccccc2)c3ccnn3-c4ccccc4

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.

24779348#29775
14730762#39659
14730760#39669
14730717#40348

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.518; 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 · 24820169