Molecule card · MolClass #50319

17515819

17515819: 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: 17515819Mitochondrial Fusion · compound_name
MolClass ID: 50319
InChIKey: NBXRLWDFHUWPPG-UHFFFAOYSA-N
Canonical SMILES: Cc4cccc3c4(nc(N(CCCN(C)C)C(=O)c2c(c1ccccc1s2)Cl)s3)
Standard InChI: InChI=1S/C22H22ClN3OS2/c1-14-8-6-11-17-19(14)24-22(29-17)26(13-7-12-25(2)3)21(27)20-18(23)15-9-4-5-10-16(15)28-20/h4-6,8-11H,7,12-13H2,1-3H3
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.

17515837#50317
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: 4.458; 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 · 17515819