Molecule card · MolClass #50194

22405294

22405294: 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: 22405294Mitochondrial Fusion · compound_name
MolClass ID: 50194
InChIKey: HXRJELCRGDMZQB-UFFVCSGVSA-N
Canonical SMILES: CCNC(NN=Cc1cccc(c1)OCc2c(F)cccc2Cl)=S
Standard InChI: InChI=1S/C17H17ClFN3OS/c1-2-20-17(24)22-21-10-12-5-3-6-13(9-12)23-11-14-15(18)7-4-8-16(14)19/h3-10H,2,11H2,1H3,(H2,20,22,24)/b21-10+
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
17504094#50718

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.854 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.629; 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 · 22405294