Molecule card · MolClass #36185

24708114

24708114: 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: 24708114Mitochondrial Fusion · compound_name
MolClass ID: 36185
InChIKey: HSMZIBZNUXZXPI-PYMCNQPYSA-N
Canonical SMILES: CC(C)CC(N)c1cn(nn1)C(CCC(=O)O)C(=O)N2CCNCC2
Standard InChI: InChI=1S/C16H28N6O3/c1-11(2)9-12(17)13-10-22(20-19-13)14(3-4-15(23)24)16(25)21-7-5-18-6-8-21/h10-12,14,18H,3-9,17H2,1-2H3,(H,23,24)/t12?,14-/m0/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CCNCC2

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.

57267446#26960
24708144#29998
24707806#35764
24707814#35826
24708143#35831
24708104#35882
24707868#35916
24708164#35968
24708233#36000
24708065#36013
24707893#36130
24707965#36195

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.225; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24708114