Molecule card · MolClass #49879
22415463
22415463: 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
- 22415463Mitochondrial Fusion · compound_name
- MolClass ID
- 49879
- InChIKey
- CBKCHNQBRGLBHJ-UHFFFAOYSA-N
- Canonical SMILES
- CNC(NCCC(c1ccccc1)c2ccccc2)=S
- Standard InChI
- InChI=1S/C17H20N2S/c1-18-17(20)19-13-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H2,18,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)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 00111#330
- LOPAC 00763#358
- LOPAC 00929#437
- LOPAC 01111#811
- LOPAC 00609#833
- Adiphenine hydrochloride#1408
- Isopropamide iodide#1810
- HEXACHLOROPHENE#2064
- DICHLOROPHENE#2254
- 3,4-DIMETHOXYDALBERGIONE#2313
- 2467-03-0#2435
- 25058-17-7#2438
- 94887-71-5#2459
- 120-32-1#2809
- 50-29-3#2849
- 147974-61-6#3016
- 173450-39-0#3194
- 27776-01-8#3219
- 6926-47-2#3260
- 101-77-9#3306
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.841
- 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 · 22415463