Structure of molecule 44536

Molecule card · MolClass #44536

4247416

4247416: 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
4247416Mitochondrial Fusion · compound_name
MolClass ID
44536
InChIKey
CRJZVEXSZIZGCR-UHFFFAOYSA-N
Canonical SMILES
CCCS(=O)(=O)N1CCCC(C1)C(=O)NCc2cccnc2
Standard InChI
InChI=1S/C15H23N3O3S/c1-2-9-22(20,21)18-8-4-6-14(12-18)15(19)17-11-13-5-3-7-16-10-13/h3,5,7,10,14H,2,4,6,8-9,11-12H2,1H3,(H,17,19)
Stored Murcko scaffold
n1cccc(c1)CN[CH]C2CNCCC2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
87.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
325.428 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.537
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 · 4247416