Molecule card · MolClass #39156

4244325

4244325: 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: 4244325Mitochondrial Fusion · compound_name
MolClass ID: 39156
InChIKey: GIFJKAJGJFTCLX-JYRVWZFOSA-N
Canonical SMILES: CN=Cc2cc(c1ccccc1)sc2(O)
Standard InChI: InChI=1S/C12H11NOS/c1-13-8-10-7-11(15-12(10)14)9-5-3-2-4-6-9/h2-8,14H,1H3/b13-8-
Stored Murcko scaffold: s1cccc1-c2ccccc2

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.

methyl 5-(4-chlorophenyl)thiophene-2-carboxylate#2090
1920178#13457
1921733#13576
14720540#33630
24836750#43348
24829370#47900
14745915#48519
T1452#79189
GK 03027#80961
AZM37#92101
AZM100#92130
AZM135#92156
AZM139#92160
AZM140#92161
AZM159#92177
AZM385#92387
CC(C)(C)c1ccc(cc1)c1sc(C(N)=O)c(N)c1#154502
COc1ccc(cc1)c1sc(cc1)C=C(C#N)C#N#154873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 217.288 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.598; 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 · 4244325