Structure of molecule 42465

Molecule card · MolClass #42465

24795042

24795042: 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
24795042Mitochondrial Fusion · compound_name
MolClass ID
42465
InChIKey
WMQSTCKFNZABQE-UHFFFAOYSA-N
Canonical SMILES
CCCCN1C(=O)CC(C1(=O))Sc2ncccc2(C(=O)O)
Standard InChI
InChI=1S/C14H16N2O4S/c1-2-3-7-16-11(17)8-10(13(16)18)21-12-9(14(19)20)5-4-6-15-12/h4-6,10H,2-3,7-8H2,1H3,(H,19,20)
Stored Murcko scaffold
[N]1[CH]CC(Sc2ncccc2)[CH]1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
112.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.354 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.975
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 · 24795042