Structure of molecule 45365

Molecule card · MolClass #45365

859235

859235: 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
859235Mitochondrial Fusion · compound_name
MolClass ID
45365
InChIKey
ZZJJEPAJRUFUJM-VKAVYKQESA-N
Canonical SMILES
C#CCSC=1N=C(C)C(=C(O)OCC)C(C=1(C#N))c2cccs2
Standard InChI
InChI=1S/C17H16N2O2S2/c1-4-8-23-16-12(10-18)15(13-7-6-9-22-13)14(11(3)19-16)17(20)21-5-2/h1,6-7,9,15,20H,5,8H2,2-3H3/b17-14-
Stored Murcko scaffold
N=1C=CC([CH]C1)c2sccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
119.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.454 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.122
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 · 859235