Molecule card · MolClass #49437

24803265

24803265: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24803265Mitochondrial Fusion · compound_name
MolClass ID: 49437
InChIKey: WGRXKPVROZXNSP-NVNXTCNLSA-N
Canonical SMILES: COc1cc(cc(c1(O))[N+](=O)[O-])C=C3C(=O)N(Cc2ccc(F)cc2)C(=O)S3
Standard InChI: InChI=1S/C18H13FN2O6S/c1-27-14-7-11(6-13(16(14)22)21(25)26)8-15-17(23)20(18(24)28-15)9-10-2-4-12(19)5-3-10/h2-8,22H,9H2,1H3/b15-8-
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)Cc3ccccc3

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.

1922647#13655
1922650#13656
2159-2474#24635
49725055#34284
49670904#34367
49668694#34377
49665008#34399
24780999#49812

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.475; 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 · 24803265