Molecule card · MolClass #43260

14728639

14728639: 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: 14728639Mitochondrial Fusion · compound_name
MolClass ID: 43260
InChIKey: HGPQUSDWKBKCLQ-RSXGOPAZSA-O
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)O)n3cc(CCCC[N+])nn3)N4CCOCC4
Standard InChI: InChI=1S/C30H49N11O6/c1-3-15-44-19-21-47-22-20-45-16-8-32-28-33-29(35-30(34-28)40-13-17-46-18-14-40)39-11-9-38(10-12-39)27(43)26(24(2)42)41-23-25(36-37-41)6-4-5-7-31/h1,23-24,26,42H,4-22,31H2,2H3,(H,32,33,34,35)/p+1/t24-,26+/m1/s1
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.

14728768#41425
14728744#41603
24834004#46996
24833972#46997
24833923#48036
24833210#48165
24834008#48697

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 192.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 660.789 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.064; 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 · 14728639