Molecule card · MolClass #40125

17407498

17407498: 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: 17407498Mitochondrial Fusion · compound_name
MolClass ID: 40125
InChIKey: LZLRFDARDMDPRO-UHFFFAOYSA-N
Canonical SMILES: CCOc1c2ccc(cc2(nn1(CC)))C(=O)NCC45(CC3CC(CC(C3)C4)C5)
Standard InChI: InChI=1S/C23H31N3O2/c1-3-26-22(28-4-2)19-6-5-18(10-20(19)25-26)21(27)24-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h5-6,10,15-17H,3-4,7-9,11-14H2,1-2H3,(H,24,27)
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
17407024#39218
17407120#39655
17407196#39662

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.607; 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 · 17407498