Molecule card · MolClass #50431

17514219

17514219: 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: 17514219Mitochondrial Fusion · compound_name
MolClass ID: 50431
InChIKey: KLKDJCSOJQMCRI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N3CC(c2cccc(c2)[N+](=O)[O-])C(=N3)C(=O)C4CO4
Standard InChI: InChI=1S/C19H17N3O6S/c1-12-5-7-15(8-6-12)29(26,27)21-10-16(18(20-21)19(23)17-11-28-17)13-3-2-4-14(9-13)22(24)25/h2-9,16-17H,10-11H2,1H3
Stored Murcko scaffold: N1=C([CH]C2OC2)C(c3ccccc3)CN1Sc4ccccc4

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.

17511772#50490
17511759#50498

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.388; 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 · 17514219