Molecule card · MolClass #39218

17407024

17407024: 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: 17407024Mitochondrial Fusion · compound_name
MolClass ID: 39218
InChIKey: NNIPWKBGPFYGBL-UHFFFAOYSA-N
Canonical SMILES: CCCCn2nc1cc(ccc1c2(OCC))C(=O)NCC45(CC3CC(CC(C3)C4)C5)
Standard InChI: InChI=1S/C25H35N3O2/c1-3-5-8-28-24(30-4-2)21-7-6-20(12-22(21)27-28)23(29)26-16-25-13-17-9-18(14-25)11-19(10-17)15-25/h6-7,12,17-19H,3-5,8-11,13-16H2,1-2H3,(H,26,29)
Stored Murcko scaffold: n1[nH]cc2ccc([CH]NCC34CC5CC(CC(C5)C3)C4)cc12

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.

17407492#37761
17407120#39655
17407196#39662
17407498#40125

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.534; 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 · 17407024