Molecule card · MolClass #37431

7968300

7968300: 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: 7968300Mitochondrial Fusion · compound_name
MolClass ID: 37431
InChIKey: FDWMRCIVFWUQKG-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C2CC(=O)N3CN(CSC3(=C2(C#N)))c4ccccc4(F)
Standard InChI: InChI=1S/C21H18FN3O2S/c1-27-15-6-4-5-14(9-15)16-10-20(26)25-12-24(13-28-21(25)17(16)11-23)19-8-3-2-7-18(19)22/h2-9,16H,10,12-13H2,1H3
Stored Murcko scaffold: S1C2=CC(c3ccccc3)C[CH]N2CN(c4ccccc4)C1

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.

4896058#9937
865677#30998
7967127#36683
7967169#37008
7968713#37015
7965083#37436
7965971#37459
7967630#37614
7968902#37755
7965458#38582
865253#39361

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.379; 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 · 7968300