Molecule card · MolClass #41576

7967709

7967709: 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: 7967709Mitochondrial Fusion · compound_name
MolClass ID: 41576
InChIKey: AIIGNIFYOFWJCG-UHFFFAOYSA-N
Canonical SMILES: CC3CCc4nn(CC(=O)NCc1ccc2OCOc2(c1))cc4(C3)
Standard InChI: InChI=1S/C18H21N3O3/c1-12-2-4-15-14(6-12)9-21(20-15)10-18(22)19-8-13-3-5-16-17(7-13)24-11-23-16/h3,5,7,9,12H,2,4,6,8,10-11H2,1H3,(H,19,22)
Stored Murcko scaffold: n1c2c(cn1C[CH]NCc3ccc4OCOc4c3)CCCC2

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: 3; 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: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.411; 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 · 7967709