Molecule card · MolClass #37661

14729158

14729158: 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: 14729158Mitochondrial Fusion · compound_name
MolClass ID: 37661
InChIKey: NGQKVRMZOGAQOP-UHFFFAOYSA-N
Canonical SMILES: C#CCSc1nccc(n1)C2=NN(C=CC2(=O))c3ccc(C)cc3
Standard InChI: InChI=1S/C18H14N4OS/c1-3-12-24-18-19-10-8-15(20-18)17-16(23)9-11-22(21-17)14-6-4-13(2)5-7-14/h1,4-11H,12H2,2H3
Stored Murcko scaffold: n1cnc(cc1)C2=NN(C=C[CH]2)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.

14732391#27465
CC(C)(C)c1nccc(n1)C1=NN(C=CC1=O)c1ccc(F)cc1#154966

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.702; 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 · 14729158