Structure of molecule 42413

Molecule card · MolClass #42413

14728812

14728812: 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
14728812Mitochondrial Fusion · compound_name
MolClass ID
42413
InChIKey
RSRDXWAJPNBAEE-UHFFFAOYSA-P
Canonical SMILES
C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)Cn3cc(CCCNC(=N)[N+])nn3)N4CCN(CC4)C(=O)Cn5cc(CCCN=C(N)[N+])nn5
Standard InChI
InChI=1S/C36H58N20O5/c1-2-18-59-20-22-61-23-21-60-19-9-43-34-44-35(53-14-10-51(11-15-53)30(57)26-55-24-28(47-49-55)5-3-7-41-32(37)38)46-36(45-34)54-16-12-52(13-17-54)31(58)27-56-25-29(48-50-56)6-4-8-42-33(39)40/h1,24-25H,3-23,26-27H2,(H4,37,38,41)(H4,39,40,42)(H,43,44,45,46)/p+2
Stored Murcko scaffold
n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCN([CH]Cn5nncc5)CC4)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
21
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
28
CDK 2.12 · 2026-08-19
Topological polar surface area
316.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
852.994 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.142
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 · 14728812