Molecule card · MolClass #44873

17515865

17515865: 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: 17515865Mitochondrial Fusion · compound_name
MolClass ID: 44873
InChIKey: QUISVMJELRRHAG-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)S(=O)(=O)c3nnn4c2ccccc2c(nc34)N5CCCCC5
Standard InChI: InChI=1S/C23H25N5O2S/c1-16(2)17-10-12-18(13-11-17)31(29,30)23-22-24-21(27-14-6-3-7-15-27)19-8-4-5-9-20(19)28(22)26-25-23/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3
Stored Murcko scaffold: n1nn2c(nc(c3ccccc32)N4CCCCC4)c1Sc5ccccc5

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.

49736088#34003
17515594#43125

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.929; 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 · 17515865