Molecule card · MolClass #47862

14731436

14731436: 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: 14731436Mitochondrial Fusion · compound_name
MolClass ID: 47862
InChIKey: DJYHLELREBFTGY-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(Cc2c(C#N)c(nc(c2(CO1))N3CCCC3)S)
Standard InChI: InChI=1S/C15H19N3OS/c1-15(2)7-10-11(8-16)14(20)17-13(12(10)9-19-15)18-5-3-4-6-18/h3-7,9H2,1-2H3,(H,17,20)
Stored Murcko scaffold: n1ccc2c(c1N3CCCC3)COCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.954; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14731436