Structure of molecule 48864

Molecule card · MolClass #48864

17416183

17416183: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17416183Mitochondrial Fusion · compound_name
MolClass ID
48864
InChIKey
JKBXUFLAAIXOEQ-UHFFFAOYSA-N
Canonical SMILES
CCC1(C)(Cc3c(CO1)sc4N=NN(Cc2ccccc2Cl)C(=O)c34)
Standard InChI
InChI=1S/C18H18ClN3O2S/c1-3-18(2)8-12-14(10-24-18)25-16-15(12)17(23)22(21-20-16)9-11-6-4-5-7-13(11)19/h4-7H,3,8-10H2,1-2H3
Stored Murcko scaffold
N1=NN([CH]c2c1sc3c2CCOC3)Cc4ccccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
82.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
375.874 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.413
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 · 17416183