Molecule card · MolClass #43200

17407341

17407341: 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: 17407341Mitochondrial Fusion · compound_name
MolClass ID: 43200
InChIKey: CKCURVDBZSCQDX-HXBUSHRASA-N
Canonical SMILES: NC(=O)CNC(=O)C4CC1(CC(=NO1)c2ccccc2)(CN4(C(=O)c3ccc(cc3)Br))
Standard InChI: InChI=1S/C22H21BrN4O4/c23-16-8-6-15(7-9-16)21(30)27-13-22(11-18(27)20(29)25-12-19(24)28)10-17(26-31-22)14-4-2-1-3-5-14/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
17407343#43198
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: 485.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.622; 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 · 17407341