Molecule card · MolClass #41425

14728768

14728768: 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: 14728768Mitochondrial Fusion · compound_name
MolClass ID: 41425
InChIKey: NMIUOIPSLPWFEO-UHFFFAOYSA-O
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)Cn3cc(CCCN=C(N)[N+])nn3)N4CCOCC4
Standard InChI: InChI=1S/C28H45N13O5/c1-2-13-43-17-19-46-20-18-44-14-6-32-26-33-27(35-28(34-26)40-11-15-45-16-12-40)39-9-7-38(8-10-39)24(42)22-41-21-23(36-37-41)4-3-5-31-25(29)30/h1,21H,3-20,22H2,(H4,29,30,31)(H,32,33,34,35)/p+1
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCOCC4)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.

14728744#41603
14728639#43260
24834004#46996
24833972#46997
24833923#48036
24833210#48165
24834008#48697

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 644.75 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.759; 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 · 14728768