Molecule card · MolClass #35968

24708164

24708164: 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: 24708164Mitochondrial Fusion · compound_name
MolClass ID: 35968
InChIKey: BOKILWHBJPPBEM-HOCLYGCPSA-N
Canonical SMILES: CC(C)CC(N)c1cn(nn1)C(CCCCN)C(=O)N2CCNCC2
Standard InChI: InChI=1S/C17H33N7O/c1-13(2)11-14(19)15-12-24(22-21-15)16(5-3-4-6-18)17(25)23-9-7-20-8-10-23/h12-14,16,20H,3-11,18-19H2,1-2H3/t14-,16-/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
24708233#36000
24708065#36013
24707893#36130
24708114#36185
24707965#36195

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.175; 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 · 24708164