Molecule card · MolClass #43488

851745

851745: 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: 851745Mitochondrial Fusion · compound_name
MolClass ID: 43488
InChIKey: IBGMVIHZTMPJMI-WQLSENKSSA-N
Canonical SMILES: CCN(CC)CCNc2nc1c(C(=O)N(C)C(=O)N1(C))n2(CC=C(C)Cl)
Standard InChI: InChI=1S/C17H27ClN6O2/c1-6-23(7-2)11-9-19-16-20-14-13(24(16)10-8-12(3)18)15(25)22(5)17(26)21(14)4/h8H,6-7,9-11H2,1-5H3,(H,19,20)/b12-8-
Stored Murcko scaffold: n1cnc2nc[nH]c2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.889 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.859; 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 · 851745