Structure of molecule 41869

Molecule card · MolClass #41869

17386011

17386011: 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
17386011Mitochondrial Fusion · compound_name
MolClass ID
41869
InChIKey
GSVVJZATHITTBT-OMJMSFLZSA-N
Canonical SMILES
CCn5cc(C=NN=C2CCC3C4CCc1cc(O)ccc1C4(CCC23(C)))c(C)n5
Standard InChI
InChI=1S/C25H32N4O/c1-4-29-15-18(16(2)28-29)14-26-27-24-10-9-23-22-7-5-17-13-19(30)6-8-20(17)21(22)11-12-25(23,24)3/h6,8,13-15,21-23,30H,4-5,7,9-12H2,1-3H3/b26-14+,27-24+/t21?,22?,23?,25-/m0/s1
Stored Murcko scaffold
N(N=C1CCC2C1CCC3c4ccccc4CCC32)=Cc5cn[nH]c5

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
62.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.549 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.74
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 · 17386011