Molecule card · MolClass #40901

14718764

14718764: 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: 14718764Mitochondrial Fusion · compound_name
MolClass ID: 40901
InChIKey: CETZOYBPMNXHSU-FBHDLOMBSA-N
Canonical SMILES: CC3(C)(C2CCC3(C)(C(=O)N(CSC(NN=Cc1ccccc1Cl)=S)C2(=O)))
Standard InChI: InChI=1S/C19H22ClN3O2S2/c1-18(2)13-8-9-19(18,3)16(25)23(15(13)24)11-27-17(26)22-21-10-12-6-4-5-7-14(12)20/h4-7,10,13H,8-9,11H2,1-3H3,(H,22,26)/b21-10-
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]SCN2[CH]C3CCC([CH]2)C3

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.

14718740#40053
14719157#43157

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.983 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.492; 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 · 14718764