Structure of molecule 40046

Molecule card · MolClass #40046

3717464

3717464: 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
3717464Mitochondrial Fusion · compound_name
MolClass ID
40046
InChIKey
UHRQYIBCKAFVAF-UHFFFAOYSA-N
Canonical SMILES
CCCc1cc(O)nc(n1)SCC(=O)c2cc(C)n(C(C)COC)c2(C)
Standard InChI
InChI=1S/C19H27N3O3S/c1-6-7-15-9-18(24)21-19(20-15)26-11-17(23)16-8-12(2)22(14(16)4)13(3)10-25-5/h8-9,13H,6-7,10-11H2,1-5H3,(H,20,21,24)
Stored Murcko scaffold
n1cccnc1SC[CH]c2cc[nH]c2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
102.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
377.503 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.876
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 · 3717464