Molecule card · MolClass #50928

17414166

17414166: 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: 17414166Mitochondrial Fusion · compound_name
MolClass ID: 50928
InChIKey: ACGFRFTVPHPBAR-UHFFFAOYSA-N
Canonical SMILES: OCCNCc2cc(ccc2(OCc1ccc(cc1Cl)Cl))Br
Standard InChI: InChI=1S/C16H16BrCl2NO2/c17-13-2-4-16(12(7-13)9-20-5-6-21)22-10-11-1-3-14(18)8-15(11)19/h1-4,7-8,20-21H,5-6,9-10H2
Stored Murcko scaffold: O(c1ccccc1)Cc2ccccc2

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 00909#433
LOPAC 00132#828
LOPAC 01274#1118
Monobenzone#1994
163930-30-1#3783
61439-60-9#6515
3048-12-2#8029
9884593#9522
9798284#9531
3614389#12100
3614392#12101
3614394#12102
3891#22259
103673719#25169
22404295#34897
24793247#49557
22416576#49863
22413754#49899
22408201#50033
22405294#50194

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.114 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.492; 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 · 17414166