Molecule card · MolClass #50316

17515840

17515840: 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: 17515840Mitochondrial Fusion · compound_name
MolClass ID: 50316
InChIKey: NRSZLJFVHLGBKL-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc3nc(N(CCCN(C)C)C(=O)CCc1ccccc1)sc3(c2)
Standard InChI: InChI=1S/C22H27N3OS/c1-17-10-12-19-20(16-17)27-22(23-19)25(15-7-14-24(2)3)21(26)13-11-18-8-5-4-6-9-18/h4-6,8-10,12,16H,7,11,13-15H2,1-3H3
Stored Murcko scaffold: [N]([CH]CCc1ccccc1)c2nc3ccccc3s2

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.

17515818#50320
17515304#50328

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.673; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17515840