Molecule card · MolClass #46459

17401989

17401989: 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: 17401989Mitochondrial Fusion · compound_name
MolClass ID: 46459
InChIKey: PMXNTFQMLBSKMR-UHFFFAOYSA-N
Canonical SMILES: Cc4ccc(NC(=O)C3=C(C)Nc1nc(nn1C3(c2cccc(F)c2))SC)c(C)c4
Standard InChI: InChI=1S/C22H22FN5OS/c1-12-8-9-17(13(2)10-12)25-20(29)18-14(3)24-21-26-22(30-4)27-28(21)19(18)15-6-5-7-16(23)11-15/h5-11,19H,1-4H3,(H,25,29)(H,24,26,27)
Stored Murcko scaffold: n1cnn2c1NC=C([CH]Nc3ccccc3)C2c4ccccc4

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.

26724935#34514
17510953#42200
17510954#44043
17505476#44808
7967674#46405
4248490#47416
4261017#47557
864928#47661
4251488#47705
7969107#48606

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.423; 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 · 17401989