Molecule card · MolClass #42418

864307

864307: 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: 864307Mitochondrial Fusion · compound_name
MolClass ID: 42418
InChIKey: PNGUYBLNBKYBDN-GXDHUFHOSA-N
Canonical SMILES: CCC2C(=O)N(c1ccc(F)cc1)C(=C(C#N)C(N)=O)S2
Standard InChI: InChI=1S/C14H12FN3O2S/c1-2-11-13(20)18(9-5-3-8(15)4-6-9)14(21-11)10(7-16)12(17)19/h3-6,11H,2H2,1H3,(H2,17,19)/b14-10+
Stored Murcko scaffold: S1[CH]N([CH]C1)c2ccccc2

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.

16953439#37033
14720591#37039
14738089#37370
3717971#38217
14733421#38468
24822892#38821
860370#38997
14742161#42645
22416811#46523
S 08870#81257

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.917; 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 · 864307