Molecule card · MolClass #48519

14745915

14745915: 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: 14745915Mitochondrial Fusion · compound_name
MolClass ID: 48519
InChIKey: JKLWLDQXFCTDSF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(N)cc(c1ccc(cc1)Br)s2
Standard InChI: InChI=1S/C13H12BrNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
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
24836750#43348
24829370#47900
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.21 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.743; 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 · 14745915