Molecule card · MolClass #50317

17515837

17515837: 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: 17515837Mitochondrial Fusion · compound_name
MolClass ID: 50317
InChIKey: NUDBUQXZPYOHDI-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4nc(N(CCCN(C)C)C(=O)c2c(c1ccccc1s2)Cl)sc4(c3)
Standard InChI: InChI=1S/C22H22ClN3OS2/c1-14-9-10-16-18(13-14)29-22(24-16)26(12-6-11-25(2)3)21(27)20-19(23)15-7-4-5-8-17(15)28-20/h4-5,7-10,13H,6,11-12H2,1-3H3
Stored Murcko scaffold: [N]([CH]c1sc2ccccc2c1)c3nc4ccccc4s3

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.

17515819#50319
17515569#50323

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.016 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.669; 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 · 17515837