Molecule card · MolClass #41603

14728744

14728744: 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: 14728744Mitochondrial Fusion · compound_name
MolClass ID: 41603
InChIKey: RQZBYGLMTWYJOS-BDYUSTAISA-O
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(CCCNC(=N)[N+])nn3)N4CCOCC4
Standard InChI: InChI=1S/C32H53N13O5/c1-4-16-47-20-22-50-23-21-48-17-9-36-30-37-31(39-32(38-30)44-14-18-49-19-15-44)43-12-10-42(11-13-43)28(46)27(25(3)5-2)45-24-26(40-41-45)7-6-8-35-29(33)34/h1,24-25,27H,5-23H2,2-3H3,(H4,33,34,35)(H,36,37,38,39)/p+1/t25-,27-/m0/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
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 208.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 700.857 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.652; 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 · 14728744