Molecule card · MolClass #50632

17506937

17506937: 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: 17506937Mitochondrial Fusion · compound_name
MolClass ID: 50632
InChIKey: MVBLHQXKSMEMKG-SRZZPIQSSA-N
Canonical SMILES: Cc3cc(C)c(COc1ccc(cc1)C=Nn2c(C)nnc2S)c(C)c3
Standard InChI: InChI=1S/C20H22N4OS/c1-13-9-14(2)19(15(3)10-13)12-25-18-7-5-17(6-8-18)11-21-24-16(4)22-23-20(24)26/h5-11H,12H2,1-4H3,(H,23,26)/b21-11+
Stored Murcko scaffold: n1ncn(N=Cc2ccc(OCc3ccccc3)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.

14743176#51457
C(Oc1ccc(cc1)C=Nn1cnnc1)c1ccccc1#153309

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: 91.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.537; 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 · 17506937