Molecule card · MolClass #46092

848244

848244: 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: 848244Mitochondrial Fusion · compound_name
MolClass ID: 46092
InChIKey: QPDUKYBTNFQFEO-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccccc1(F))C6C2C=CC5(O2)(C6(C(=O)N(c3cccnc3)C5(C(=O)NC4CCCCC4)))
Standard InChI: InChI=1S/C27H27FN4O4/c28-18-10-4-5-11-19(18)31-24(33)21-20-12-13-27(36-20)22(21)26(35)32(17-9-6-14-29-15-17)23(27)25(34)30-16-7-2-1-3-8-16/h4-6,9-16,20-23H,1-3,7-8H2,(H,30,34)(H,31,33)
Stored Murcko scaffold: n1cccc(c1)N2[CH]C3C([CH]Nc4ccccc4)C5OC3(C=C5)C2[CH]NC6CCCCC6

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.569; 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 · 848244