Molecule card · MolClass #49863

22416576

22416576: 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: 22416576Mitochondrial Fusion · compound_name
MolClass ID: 49863
InChIKey: KCQPDOMZKZHYEG-VXLYETTFSA-N
Canonical SMILES: CNC(NN=Cc1cccc(c1)OCc2ccccc2(F))=S
Standard InChI: InChI=1S/C16H16FN3OS/c1-18-16(22)20-19-10-12-5-4-7-14(9-12)21-11-13-6-2-3-8-15(13)17/h2-10H,11H2,1H3,(H2,18,20,22)/b19-10+
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
22413754#49899
22408201#50033
22405294#50194
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.584; 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 · 22416576