Molecule card · MolClass #47873
14723553
14723553: 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
- 14723553Mitochondrial Fusion · compound_name
- MolClass ID
- 47873
- InChIKey
- VGBUONASMZMEIK-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CC#CCC(O)(c1ccccc1)C2CCCC2
- Standard InChI
- InChI=1S/C18H25NO/c1-19(2)15-9-8-14-18(20,17-12-6-7-13-17)16-10-4-3-5-11-16/h3-5,10-11,17,20H,6-7,12-15H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CC2CCCC2
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.
- Cyclopentolate hydrochloride#1955
- 24807190#31005
- 24805150#45291
- 14736346#45659
- Cl.CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1#155110
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.216
- 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 · 14723553