Molecule card · MolClass #37311

17514407

17514407: 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: 17514407Mitochondrial Fusion · compound_name
MolClass ID: 37311
InChIKey: SNTHDKSUBNNJPZ-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c2cccs2
Standard InChI: InChI=1S/C12H17N3O5S2/c1-13-11(16)12(17)14-8-9-15(5-3-6-20-9)22(18,19)10-4-2-7-21-10/h2,4,7,9H,3,5-6,8H2,1H3,(H,13,16)(H,14,17)
Stored Murcko scaffold: O1CN(Sc2sccc2)CCC1

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.

17514327#38415
17514479#40630
17514277#41724

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.014; 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 · 17514407