Molecule card · MolClass #36013

24708065

24708065: 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: 24708065Mitochondrial Fusion · compound_name
MolClass ID: 36013
InChIKey: WEQTUNFAGJAQKI-HNNXBMFYSA-N
Canonical SMILES: CCCCc1cn(nn1)C(CCCCN)C(=O)N2CCNCC2
Standard InChI: InChI=1S/C16H30N6O/c1-2-3-6-14-13-22(20-19-14)15(7-4-5-8-17)16(23)21-11-9-18-10-12-21/h13,15,18H,2-12,17H2,1H3/t15-/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
24707893#36130
24708114#36185
24707965#36195

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.709; 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 · 24708065