Molecule card · MolClass #39656

17402337

17402337: 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: 17402337Mitochondrial Fusion · compound_name
MolClass ID: 39656
InChIKey: CTVYAQZYCLMRQD-UHFFFAOYSA-N
Canonical SMILES: O=C1C=CN(N=C1c2ccn(n2)c3ccccc3(F))c4cccc(c4)C(F)(F)F
Standard InChI: InChI=1S/C20H12F4N4O/c21-15-6-1-2-7-17(15)28-10-8-16(25-28)19-18(29)9-11-27(26-19)14-5-3-4-13(12-14)20(22,23)24/h1-12H
Stored Murcko scaffold: N1=C([CH]C=CN1c2ccccc2)c3nn(cc3)-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.

1909761#15864
17410684#30949
24820981#37399

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 50.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.78; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17402337