Molecule card · MolClass #39871

17387745

17387745: 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: 17387745Mitochondrial Fusion · compound_name
MolClass ID: 39871
InChIKey: RAHANAMVJZKKSK-BOPFTXTBSA-N
Canonical SMILES: CCC(=NNc1ccccc1)c2cnnc(n2)SC
Standard InChI: InChI=1S/C13H15N5S/c1-3-11(12-9-14-18-13(15-12)19-2)17-16-10-7-5-4-6-8-10/h4-9,16H,3H2,1-2H3/b17-11-
Stored Murcko scaffold: n1ncc(nc1)C=NNc2ccccc2

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.

22404487#27420
17386213#37383
17387746#40800
17387554#42368

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 88.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.572; 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 · 17387745