Structure of molecule 45250

Molecule card · MolClass #45250

17411516

17411516: 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
17411516Mitochondrial Fusion · compound_name
MolClass ID
45250
InChIKey
OLJJQZDMDGGHQE-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c2cc(c(cc2Cl)Cl)Cl
Standard InChI
InChI=1S/C14H15Cl3N2O5S/c1-2-24-13(20)7-11-14(21)18-3-4-19(11)25(22,23)12-6-9(16)8(15)5-10(12)17/h5-6,11H,2-4,7H2,1H3,(H,18,21)
Stored Murcko scaffold
S(c1ccccc1)N2C[CH]NCC2

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
7
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
101.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.705 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.325
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 · 17411516