Molecule card · MolClass #45442

861505

861505: 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: 861505Mitochondrial Fusion · compound_name
MolClass ID: 45442
InChIKey: AMNRSUAQXLGNAK-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C3CC(Nc2ncnn23)c4ccccc4
Standard InChI: InChI=1S/C18H18N4O/c1-23-15-9-5-8-14(10-15)17-11-16(13-6-3-2-4-7-13)21-18-19-12-20-22(17)18/h2-10,12,16-17H,11H2,1H3,(H,19,20,21)
Stored Murcko scaffold: n1cnn2c1NC(c3ccccc3)CC2c4ccccc4

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.

7967245#31095
7969035#33955
7966999#37388
861045#37402
7966094#37532
7965799#37611
7964799#37775
7968377#37780
7967764#37786
7968376#37799
7964816#37806
7968387#38394
861389#38420
7969279#38460
7965021#38474
7966391#38513
7965119#38528
7966033#38720
4265802#38768
7965225#38791

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.631; 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 · 861505