Structure of molecule 45208

Molecule card · MolClass #45208

4240479

4240479: 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
4240479Mitochondrial Fusion · compound_name
MolClass ID
45208
InChIKey
DOJXCMWBSNQFTQ-UHFFFAOYSA-N
Canonical SMILES
COc3ccc(CCNC(=O)C2=CN=C1N(CCS1)C2(=O))cc3(OC)
Standard InChI
InChI=1S/C17H19N3O4S/c1-23-13-4-3-11(9-14(13)24-2)5-6-18-15(21)12-10-19-17-20(16(12)22)7-8-25-17/h3-4,9-10H,5-8H2,1-2H3,(H,18,21)
Stored Murcko scaffold
N=1C=C([CH]NCCc2ccccc2)[CH]N3C1SCC3

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
105.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.417 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.831
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 · 4240479