Molecule card · MolClass #35806

22411850

22411850: 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: 22411850Mitochondrial Fusion · compound_name
MolClass ID: 35806
InChIKey: PWYXIEYQBHGUIV-QMTHXVAHSA-N
Canonical SMILES: C=CCC1Cc2c(ccc(c2(C(CC=C)N1))Br)Br
Standard InChI: InChI=1S/C15H17Br2N/c1-3-5-10-9-11-12(16)7-8-13(17)15(11)14(18-10)6-4-2/h3-4,7-8,10,14,18H,1-2,5-6,9H2/t10-,14-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)CNCC2

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.

LOPAC 00040#280
Salsolinol hydrobromide#1572
Debrisoquin sulfate#1633
Isoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride#1731
37597-20-9#2870
91-21-4#6767
6604742#9781
3187210#14326
1543973#16551
ZINC20398300#23740
HMDB01189#23982
HMDB05199#24161
HMDB06468#24193
24827139#27878
3712125#29755
24804424#30019
850378#37508
842954#38761
864779#42309
Br.CC1NCCc2cc(O)c(O)cc12#155309

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 12.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.11 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.084; 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 · 22411850