Structure of molecule 50430

Molecule card · MolClass #50430

17514378

17514378: 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
17514378Mitochondrial Fusion · compound_name
MolClass ID
50430
InChIKey
SFJFBMOBMSVQNV-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1ccc(cc1)C(F)(F)F)c2cc(ccc2(F))S(=O)(=O)NCC3COc4ccccc4(O3)
Standard InChI
InChI=1S/C23H18F4N2O5S/c24-19-10-9-17(11-18(19)22(30)29-15-7-5-14(6-8-15)23(25,26)27)35(31,32)28-12-16-13-33-20-3-1-2-4-21(20)34-16/h1-11,16,28H,12-13H2,(H,29,30)
Stored Murcko scaffold
O1c2ccccc2OC(C1)CNSc3cccc([CH]Nc4ccccc4)c3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
102.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
510.46 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.129
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 · 17514378