Structure of molecule 41697

Molecule card · MolClass #41697

24798445

24798445: 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
24798445Mitochondrial Fusion · compound_name
MolClass ID
41697
InChIKey
GSVQPTUILHVQBO-UHFFFAOYSA-N
Canonical SMILES
CC(c1nccs1)N(C)C(=O)CCc3nnc(CCc2ccccc2)o3
Standard InChI
InChI=1S/C19H22N4O2S/c1-14(19-20-12-13-26-19)23(2)18(24)11-10-17-22-21-16(25-17)9-8-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3
Stored Murcko scaffold
n1nc(oc1CC[CH][N]Cc2nccs2)CCc3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
100.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.47 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.852
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 · 24798445