Molecule card · MolClass #51891

14722500

14722500: 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: 14722500Mitochondrial Fusion · compound_name
MolClass ID: 51891
InChIKey: NDOSDQAROQFHIH-UHFFFAOYSA-N
Canonical SMILES: CC3=NN(C(N)=S)C(O)=C3(N=Nc1ccc(cc1)S(=O)(=O)N2CCCCCC2)
Standard InChI: InChI=1S/C17H22N6O3S2/c1-12-15(16(24)23(21-12)17(18)27)20-19-13-6-8-14(9-7-13)28(25,26)22-10-4-2-3-5-11-22/h6-9,24H,2-5,10-11H2,1H3,(H2,18,27)
Stored Murcko scaffold: [N]1N=CC(N=Nc2ccc(SN3CCCCCC3)cc2)=C1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.606; 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 · 14722500