Molecule card · MolClass #52375

860311

860311: 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: 860311Mitochondrial Fusion · compound_name
MolClass ID: 52375
InChIKey: SCNANPLSNGDYJM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CNS(=O)(=O)c1cc(ccc1(C))C3=NN(C)C(=O)c2ccccc23
Standard InChI: InChI=1S/C20H21N3O5S/c1-4-28-18(24)12-21-29(26,27)17-11-14(10-9-13(17)2)19-15-7-5-6-8-16(15)20(25)23(3)22-19/h5-11,21H,4,12H2,1-3H3
Stored Murcko scaffold: n1nc(-c2ccccc2)c3ccccc3c1

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.

1721115#16165
49679437#28914
4256390#30237
24807811#32473
14722464#48654
24782553#49825
17504225#50708
17433125#50752

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.925; 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 · 860311