Molecule card · MolClass #43826

4263502

4263502: 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: 4263502Mitochondrial Fusion · compound_name
MolClass ID: 43826
InChIKey: CDSHCXDIRXYMEO-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC3(C(=O)NC2=C3(C(=O)NC(=O)N2(Cc1ccco1)))C(F)(F)F
Standard InChI: InChI=1S/C14H11F3N4O5/c1-6(22)20-13(14(15,16)17)8-9(18-11(13)24)21(12(25)19-10(8)23)5-7-3-2-4-26-7/h2-4H,5H2,1H3,(H,18,24)(H,20,22)(H,19,23,25)
Stored Murcko scaffold: o1cccc1CN2[CH]N[CH]C3=C2N[CH]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.

4243081#44901
862157#44924
861925#44945

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.045; 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 · 4263502