Molecule card · MolClass #43348

24836750

24836750: 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: 24836750Mitochondrial Fusion · compound_name
MolClass ID: 43348
InChIKey: ROKLCALOHFBIDA-UHFFFAOYSA-N
Canonical SMILES: NNC(=O)c2c(N)cc(c1ccccc1)s2
Standard InChI: InChI=1S/C11H11N3OS/c12-8-6-9(7-4-2-1-3-5-7)16-10(8)11(15)14-13/h1-6H,12-13H2,(H,14,15)
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
4244325#39156
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 233.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.993; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24836750