Molecule card · MolClass #43198

17407343

17407343: 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: 17407343Mitochondrial Fusion · compound_name
MolClass ID: 43198
InChIKey: VOJBDDFSXMDNKD-HXBUSHRASA-N
Canonical SMILES: NC(=O)CNC(=O)C4CC1(CC(=NO1)c2ccc(cc2)Cl)(CN4(C(=O)c3ccccc3))
Standard InChI: InChI=1S/C22H21ClN4O4/c23-16-8-6-14(7-9-16)17-10-22(31-26-17)11-18(20(29)25-12-19(24)28)27(13-22)21(30)15-4-2-1-3-5-15/h1-9,18H,10-13H2,(H2,24,28)(H,25,29)/t18-,22?/m0/s1
Stored Murcko scaffold: N=1OC2(CC1c3ccccc3)CN([CH]c4ccccc4)CC2

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.

17407348#41346
17407340#42021
17407341#43200
17407342#43571

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.88 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.446; 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 · 17407343