Structure of molecule 43986

Molecule card · MolClass #43986

24816131

24816131: 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
24816131Mitochondrial Fusion · compound_name
MolClass ID
43986
InChIKey
AYOURBIKXCAJBX-UHFFFAOYSA-N
Canonical SMILES
O=C(NCCC1=CCCCC1)C(=O)NCC2OCCCN2S(=O)(=O)c3cc(F)ccc3(F)
Standard InChI
InChI=1S/C21H27F2N3O5S/c22-16-7-8-17(23)18(13-16)32(29,30)26-11-4-12-31-19(26)14-25-21(28)20(27)24-10-9-15-5-2-1-3-6-15/h5,7-8,13,19H,1-4,6,9-12,14H2,(H,24,27)(H,25,28)
Stored Murcko scaffold
O1CCCN(Sc2ccccc2)C1CN[CH][CH]NCCC3=CCCCC3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
113.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
471.52 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.404
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 · 24816131