Molecule card · MolClass #41640

14727344

14727344: 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: 14727344Mitochondrial Fusion · compound_name
MolClass ID: 41640
InChIKey: PFWAGGOPWGRCFP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n2c(nnc2S)C(C)n3nc(C)c(c3(C))[N+](=O)[O-]
Standard InChI: InChI=1S/C16H18N6O3S/c1-9-14(22(23)24)10(2)21(19-9)11(3)15-17-18-16(26)20(15)12-5-7-13(25-4)8-6-12/h5-8,11H,1-4H3,(H,18,26)
Stored Murcko scaffold: n1nc(n(c1)-c2ccccc2)Cn3nccc3

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.

22414124#29723
14727697#39336
17388589#47035
22411645#47216
17387423#47226
22411631#48809

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: 139.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.677; 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 · 14727344