Molecule card · MolClass #50578

17507929

17507929: 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: 17507929Mitochondrial Fusion · compound_name
MolClass ID: 50578
InChIKey: NYTVBCLDOLWXSC-SSDVNMTOSA-N
Canonical SMILES: COc3cc(ccc3(N=Cc2c(C)nn(c1ccc(C)cc1)c2(O)))SC#N
Standard InChI: InChI=1S/C20H18N4O2S/c1-13-4-6-15(7-5-13)24-20(25)17(14(2)23-24)11-22-18-9-8-16(27-12-21)10-19(18)26-3/h4-11,25H,1-3H3/b22-11+
Stored Murcko scaffold: N(=Cc1cnn(c1)-c2ccccc2)c3ccccc3

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.

17385862#33948
24822146#42966

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.032; 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 · 17507929