Molecule card · MolClass #50892

17415229

17415229: 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: 17415229Mitochondrial Fusion · compound_name
MolClass ID: 50892
InChIKey: VDGBZRCQDJMNNV-HIBZGYDWSA-N
Canonical SMILES: CC(C=Nn2c(COc1ccccc1)nnc2S)=Cc3ccccc3
Standard InChI: InChI=1S/C19H18N4OS/c1-15(12-16-8-4-2-5-9-16)13-20-23-18(21-22-19(23)25)14-24-17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,22,25)/b15-12+,20-13+
Stored Murcko scaffold: n1nc(n(N=CC=Cc2ccccc2)c1)COc3ccccc3

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.

17512806#50461
17415232#50885

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.453; 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 · 17415229