Molecule card · MolClass #42034
24789634
24789634: 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
- 24789634Mitochondrial Fusion · compound_name
- MolClass ID
- 42034
- InChIKey
- PIIALDQBBNGPDU-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCCN1C(C(=O)O)c2ccccc2
- Standard InChI
- InChI=1S/C14H19NO2/c1-11-7-5-6-10-15(11)13(14(16)17)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H,16,17)
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCCCC2
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.
- 93793-83-0#4750
- 24#9155
- 26#9157
- 2845758#10332
- 7977005#32350
- 24802579#32568
- 4256625#33463
- 24809802#48269
- OC(=O)CSCC(=O)NC1CCN(CC1)Cc1ccccc1#154685
- CC(C)(C)NC(=S)NC1CCN(CC1)Cc1ccccc1#154995
- N#CC(N1CCCCC1)c1ccccc1#155010
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.178
- 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 · 24789634