Molecule card · MolClass #46996

24834004

24834004: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24834004Mitochondrial Fusion · compound_name
MolClass ID: 46996
InChIKey: BWJVUHDRBLGESR-YTMVLYRLSA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(CCCCN)n3cc(nn3)C(N)CC(C)C)N4CCOCC4
Standard InChI: InChI=1S/C33H56N12O5/c1-4-16-47-20-22-50-23-21-48-17-9-36-31-37-32(39-33(38-31)44-14-18-49-19-15-44)43-12-10-42(11-13-43)30(46)29(7-5-6-8-34)45-25-28(40-41-45)27(35)24-26(2)3/h1,25-27,29H,5-24,34-35H2,2-3H3,(H,36,37,38,39)/t27-,29-/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
14728744#41603
14728639#43260
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: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 700.876 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.036; 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 · 24834004