Molecule card · MolClass #44048
856190
856190: 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
- 856190Mitochondrial Fusion · compound_name
- MolClass ID
- 44048
- InChIKey
- KBXLLNYYEQKXIK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2c(C)nc(C)c(C#N)c2(cc1(OC))
- Standard InChI
- InChI=1S/C14H14N2O2/c1-8-10-5-13(17-3)14(18-4)6-11(10)12(7-15)9(2)16-8/h5-6H,1-4H3
- Stored Murcko scaffold
- n1ccc2ccccc2c1
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 00439#112
- LOPAC 00436#530
- LOPAC 00606#593
- LOPAC 00438#752
- Dimethisoquin hydrochloride#1879
- 119-65-3#4434
- 2596#11228
- 1257868#18400
- C067-0095#24955
- 26665254#26212
- 26665134#27102
- 4243836#27848
- 17387417#28445
- 85198288#29285
- 85198139#30046
- 842587#30386
- 26659215#30911
- 24814683#30959
- 4258343#31608
- 24824761#31750
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.951
- 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 · 856190