Molecule card · MolClass #50526

17510816

17510816: 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: 17510816Mitochondrial Fusion · compound_name
MolClass ID: 50526
InChIKey: CRQAWYOOQLCODD-UHFFFAOYSA-N
Canonical SMILES: CCOc3ccccc3(CNC(=O)c1ccc(c(c1)NC(C)=O)Sc2ccc(cc2)Cl)
Standard InChI: InChI=1S/C24H23ClN2O3S/c1-3-30-22-7-5-4-6-18(22)15-26-24(29)17-8-13-23(21(14-17)27-16(2)28)31-20-11-9-19(25)10-12-20/h4-14H,3,15H2,1-2H3,(H,26,29)(H,27,28)
Stored Murcko scaffold: S(c1ccccc1)c2ccc(cc2)[CH]NCc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.971 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.546; 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 · 17510816