Molecule card · MolClass #49899
22413754
22413754: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22413754Mitochondrial Fusion · compound_name
- MolClass ID
- 49899
- InChIKey
- WPFFIMGBXUEJIK-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(CNC(C)(C)CO)cc(c2(OCc1ccc(cc1Cl)Cl))Br
- Standard InChI
- InChI=1S/C19H22BrCl2NO3/c1-19(2,11-24)23-9-12-6-15(20)18(17(7-12)25-3)26-10-13-4-5-14(21)8-16(13)22/h4-8,23-24H,9-11H2,1-3H3
- 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
- 22408201#50033
- 22405294#50194
- 17504094#50718
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.016
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 22413754