Molecule card · MolClass #48724

17386776

17386776: 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: 17386776Mitochondrial Fusion · compound_name
MolClass ID: 48724
InChIKey: AYXPYKKKQZYSCD-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(CCc2nnc(n2(c1cccc(c1)Cl))S)c(C)c3[N+](=O)[O-]
Standard InChI: InChI=1S/C15H15ClN6O2S/c1-9-14(22(23)24)10(2)20(19-9)7-6-13-17-18-15(25)21(13)12-5-3-4-11(16)8-12/h3-5,8H,6-7H2,1-2H3,(H,18,25)
Stored Murcko scaffold: n1nc(n(c1)-c2ccccc2)CCn3nccc3

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.

17386438#30255
22413122#46757
17407130#46925

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.838 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.016; 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 · 17386776