Molecule card · MolClass #50952

17413369

17413369: 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: 17413369Mitochondrial Fusion · compound_name
MolClass ID: 50952
InChIKey: YNYSTURMCZSFIZ-QGMBQPNBSA-N
Canonical SMILES: COc2cc(C=NO)cc(c2(OCc1cccc(c1)Cl))Br
Standard InChI: InChI=1S/C15H13BrClNO3/c1-20-14-7-11(8-18-19)6-13(16)15(14)21-9-10-3-2-4-12(17)5-10/h2-8,19H,9H2,1H3/b18-8+
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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.653; 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 · 17413369